CAS 16874-75-2 H-HIS-ALA-OH molecular structure

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CAS RN: 16874-75-2

H-HIS-ALA-OH

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Batchno.20250408	100mg / 250mg / 1g	Confirm by inquiry	Shanghai	5-7 business days	Inquiry

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Product code: starshine_CAS16874-75-2
Purity/Analytical Methods: >99.0%

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16874-75-2 / (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid

Standard CAS: 16874-75-2 Multi CAS: No

Basic Information Physical Properties Computed Properties

Basic Information

CAS

16874-75-2

Multi CAS

Molecular Formula

C9H14N4O3

Molecular Weight

226.230000

Exact Mass

226.106590

SMILES

C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N

InChI

InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1

InChIKey

FRJIAZKQGSCKPQ-FSPLSTOPSA-N

Physical Properties

Physical Description

Solid

State

Solid

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.44

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

55.51

TPSA

121.1

LogP / Solubility

WLOGP

-1.13

MLOGP

-0.99

XLogP3

-3.5

Consensus LogP

-1.87

Log S (ESOL)

-0.43

Class (ESOL)

Very soluble

Log S (Ali)

-0.6

Class (Ali)

Very soluble

Log S (SILICOS-IT)

-0.79

Class (SILICOS-IT)

Very soluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-4.9

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

2.5

H-HIS-ALA-OH

Product Availability

16874-75-2 / (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid

Basic Information

Physical Properties

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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