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CAS 259195-59-0 (S)-N,N”-BIS-CBZ-3,7-DIAMINOHEPTANOIC ACID molecular structure lightbox
CAS RN: 259195-59-0

(S)-N,N”-BIS-CBZ-3,7-DIAMINOHEPTANOIC ACID

  • Product code: SSC-122614
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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 259195-59-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

259195-59-0 / (3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid

Standard CAS: 259195-59-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
259195-59-0
Multi CAS
No
Molecular Formula
C23H28N2O6
Molecular Weight
428.500000
Exact Mass
428.194737
SMILES
C1=CC=C(C=C1)COC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C23H28N2O6/c26-21(27)15-20(25-23(29)31-17-19-11-5-2-6-12-19)13-7-8-14-24-22(28)30-16-18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2,(H,24,28)(H,25,29)(H,26,27)/t20-/m0/s1
InChIKey
RPXXCGBSEMSKNB-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
3
Molar refractivity
114.28
TPSA
113.96

LogP / Solubility

WLOGP
3.85
MLOGP
3.42
XLogP3
3.3
Consensus LogP
3.52
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6

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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