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CAS 1116-13-8 N-LAUROYL-L-ASPARTIC ACID* molecular structure lightbox
CAS RN: 1116-13-8

N-LAUROYL-L-ASPARTIC ACID*

  • Product code: SSC-012222
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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: ＞95%
  • 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 1116-13-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1116-13-8 / (2S)-2-(dodecanoylamino)butanedioic acid

N-Lauroyl-l-aspartic acid | N-LAUROYL-L-ASPARTIC ACID* | (2S)-2-(dodecanoylamino)butanedioic acid

Standard CAS: 1116-13-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1116-13-8
Multi CAS
No
Molecular Formula
C16H29NO5
Molecular Weight
315.400000
Exact Mass
315.204573
SMILES
CCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-13(16(21)22)12-15(19)20/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t13-/m0/s1
InChIKey
VCRXMSMANOGRCM-ZDUSSCGKSA-N
Synonyms
N-Lauroyl-l-aspartic acid N-LAUROYL-L-ASPARTIC ACID* (2S)-2-(dodecanoylamino)butanedioic acid n-Dodecanoylaspartic acid # SCHEMBL872338

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.81
Rotatable bonds
14
H-bond acceptors
3
H-bond donors
3
Molar refractivity
83.66
TPSA
103.7

LogP / Solubility

WLOGP
2.95
MLOGP
2.61
XLogP3
3.8
Consensus LogP
3.12
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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