(2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid

C16H21ClN2O4 — CID 120695546

IUPAC(2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(Cl)ccc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-9(2)6-13(16(22)23)19-14(20)8-18-15(21)12-5-4-11(17)7-10(12)3/h4-5,7,9,13H,6,8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m0/s1
InChIKeySLZRNUAYBPRVPQ-ZDUSSCGKSA-N
MW340.81 g/mol
LogP1.99
Rot. Bonds7

About (2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695546) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695546
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(Cl)ccc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-9(2)6-13(16(22)23)19-14(20)8-18-15(21)12-5-4-11(17)7-10(12)3/h4-5,7,9,13H,6,8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m0/s1
InChIKeySLZRNUAYBPRVPQ-ZDUSSCGKSA-N
XLogP1.99
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic 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

2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164
(2S)-2-[[2-[[5-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694899
(2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694755
(2R)-2-[(4-chloro-2-methylbenzoyl)amino]pentanoic acid
CID 114027907
2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166
(2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694411
(2S)-4-methyl-2-[[2-[(3-methylpyridine-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695622
(2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694598
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
CID 123415418
CID 123415418
(2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695335
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120695546) is (2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is Cc1cc(Cl)ccc1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is SLZRNUAYBPRVPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-9(2)6-13(16(22)23)19-14(20)8-18-15(21)12-5-4-11(17)7-10(12)3/h4-5,7,9,13H,6,8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 340.81 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-chloro-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).