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CAS 138079-74-0 N-BENZOYL-D-ALANYLTHIOGLYCOLIC ACID molecular structure lightbox
CAS RN: 138079-74-0

N-BENZOYL-D-ALANYLTHIOGLYCOLIC ACID

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250420 100mg In stock Shanghai Inquiry
Batchno.20260402 1g In stock Shanghai Inquiry
Batchno.20260105 250mg In stock Shanghai Inquiry
Batchno.20250109 50mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS138079-74-0
  • Purity/Analytical Methods: >99.0%
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138079-74-0 / (4S)-4-amino-2-benzoyl-3-oxo-2-sulfanylpentanoate

Standard CAS: 138079-74-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
138079-74-0
Multi CAS
No
Molecular Formula
C12H12NO4S-
Molecular Weight
266.290000
Exact Mass
266.048704
SMILES
C[C@@H](C(=O)C(C(=O)C1=CC=CC=C1)(C(=O)[O-])S)N
InChI
InChI=1S/C12H13NO4S/c1-7(13)9(14)12(18,11(16)17)10(15)8-5-3-2-4-6-8/h2-7,18H,13H2,1H3,(H,16,17)/p-1/t7-,12?/m0/s1
InChIKey
QVQSCEBREHLSGI-KAJCPDDVSA-M

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
66.15
TPSA
100.29

LogP / Solubility

WLOGP
-0.8
MLOGP
-0.69
XLogP3
-0.7
Consensus LogP
-0.73
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.33
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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