(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid

C9H13N3O4S — CID 107824964

IUPAC(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid
SMILESNCc1nc(C(=O)N[C@@H](CCO)C(=O)O)cs1
InChIInChI=1S/C9H13N3O4S/c10-3-7-11-6(4-17-7)8(14)12-5(1-2-13)9(15)16/h4-5,13H,1-3,10H2,(H,12,14)(H,15,16)/t5-/m0/s1
InChIKeyBAHHEQIVMSYHEC-YFKPBYRVSA-N
MW259.29 g/mol
LogP-0.83
Rot. Bonds6

About (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid (PubChem CID 107824964) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid
PubChem CID107824964
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid
SMILESNCc1nc(C(=O)N[C@@H](CCO)C(=O)O)cs1
InChIInChI=1S/C9H13N3O4S/c10-3-7-11-6(4-17-7)8(14)12-5(1-2-13)9(15)16/h4-5,13H,1-3,10H2,(H,12,14)(H,15,16)/t5-/m0/s1
InChIKeyBAHHEQIVMSYHEC-YFKPBYRVSA-N
XLogP-0.83
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid
CID 66375926
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 79036145
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243283
(2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 107147041
2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 66389123
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66377482
2-(aminomethyl)-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 66375870
methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate
CID 103954914
2-(aminomethyl)-N-(4-methylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 66377228
2-(aminomethyl)-N-(4-methylsulfanylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 115740091

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid (CID 107824964) is (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid is NCc1nc(C(=O)N[C@@H](CCO)C(=O)O)cs1.
What is the InChIKey of (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid?
The InChIKey is BAHHEQIVMSYHEC-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13N3O4S/c10-3-7-11-6(4-17-7)8(14)12-5(1-2-13)9(15)16/h4-5,13H,1-3,10H2,(H,12,14)(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid has a molecular weight of 259.29 g/mol, XLogP of -0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107824964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).