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CAS 1098-50-6 Dansyl-L-valine molecular structure lightbox
CAS RN: 1098-50-6

Dansyl-L-valine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260513 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-011116
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: 0
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1098-50-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 0 0 Out of Stock Shenzhen Inquiry

1098-50-6 / (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid

Dansyl-dl-valine | 2-(5-(Dimethylamino)naphthalene-1-sulfonamido)-3-methylbutanoic acid | N-([5-(Dimethylamino)-1-naphthyl]sulfonyl)valine #

Standard CAS: 1098-50-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1098-50-6
Multi CAS
Yes
Molecular Formula
C17H22N2O4S
Molecular Weight
350.400000
Exact Mass
350.130028
SMILES
CC(C)[C@@H](C(=O)O)NS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C
InChI
InChI=1S/C17H22N2O4S/c1-11(2)16(17(20)21)18-24(22,23)15-10-6-7-12-13(15)8-5-9-14(12)19(3)4/h5-11,16,18H,1-4H3,(H,20,21)/t16-/m0/s1
InChIKey
VULDIKGSZAUMHB-INIZCTEOSA-N
Synonyms
Dansyl-dl-valine 2-(5-(Dimethylamino)naphthalene-1-sulfonamido)-3-methylbutanoic acid N-([5-(Dimethylamino)-1-naphthyl]sulfonyl)valine # (2R)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-methylbutanoic acid (R)-2-(5-(Dimethylamino)naphthalene-1-sulfonamido)-3-methylbutanoic acid

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.86
TPSA
86.71

LogP / Solubility

WLOGP
2.29
MLOGP
2.04
XLogP3
3.4
Consensus LogP
2.58
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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