(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid

C16H20N4O3S — CID 119363142

IUPAC(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)C(=O)O
InChIInChI=1S/C16H20N4O3S/c1-10(2)7-13(15(22)23)19-14(21)12-5-3-11(4-6-12)8-24-16-17-9-18-20-16/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)/t13-/m1/s1
InChIKeyWQUZRTYMIIYPNM-CYBMUJFWSA-N
MW348.43 g/mol
LogP2.33
Rot. Bonds8

About (2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid

(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid (PubChem CID 119363142) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid
PubChem CID119363142
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)C(=O)O
InChIInChI=1S/C16H20N4O3S/c1-10(2)7-13(15(22)23)19-14(21)12-5-3-11(4-6-12)8-24-16-17-9-18-20-16/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)/t13-/m1/s1
InChIKeyWQUZRTYMIIYPNM-CYBMUJFWSA-N
XLogP2.33
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic 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

N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 24594477
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 92814322
N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78777997
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 120654034
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 112764223
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 56583064
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 25363327
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid (CID 119363142) is (2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid is CC(C)C[C@@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid?
The InChIKey is WQUZRTYMIIYPNM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10(2)7-13(15(22)23)19-14(21)12-5-3-11(4-6-12)8-24-16-17-9-18-20-16/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)/t13-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid?
(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid has a molecular weight of 348.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 119363142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).