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CAS 13056-37-6 Z-HIS-GLY-OH molecular structure lightbox
CAS RN: 13056-37-6

Z-HIS-GLY-OH

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250212 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS13056-37-6
  • Purity/Analytical Methods: >99.0%
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13056-37-6 / 2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid

Standard CAS: 13056-37-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13056-37-6
Multi CAS
No
Molecular Formula
C16H18N4O5
Molecular Weight
346.340000
Exact Mass
346.127720
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CN=CN2)C(=O)NCC(=O)O
InChI
InChI=1S/C16H18N4O5/c21-14(22)8-18-15(23)13(6-12-7-17-10-19-12)20-16(24)25-9-11-4-2-1-3-5-11/h1-5,7,10,13H,6,8-9H2,(H,17,19)(H,18,23)(H,20,24)(H,21,22)/t13-/m0/s1
InChIKey
LMUKBPFKDIAQEY-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
4
Molar refractivity
86.49
TPSA
133.41

LogP / Solubility

WLOGP
0.45
MLOGP
0.41
XLogP3
0.5
Consensus LogP
0.45
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly 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)
-4.51

Drug-likeness / Medicinal Chemistry

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

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