(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid

C13H16Cl2N2O3 — CID 82832858

IUPAC(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16Cl2N2O3/c1-6(2)3-10(13(19)20)17-12(18)7-4-8(14)11(16)9(15)5-7/h4-6,10H,3,16H2,1-2H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyDOFSGRPVKAWMFM-JTQLQIEISA-N
MW319.19 g/mol
LogP2.80
Rot. Bonds5

About (2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid

(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid (PubChem CID 82832858) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is (2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
PubChem CID82832858
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16Cl2N2O3/c1-6(2)3-10(13(19)20)17-12(18)7-4-8(14)11(16)9(15)5-7/h4-6,10H,3,16H2,1-2H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyDOFSGRPVKAWMFM-JTQLQIEISA-N
XLogP2.80
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 59813104
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]pentanoic acid
CID 107564962
(2R)-2-[(5,6-dichloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 78975722
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909263
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
2-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112700709
methyl 2-[(4-amino-3,5-dichlorobenzoyl)amino]-3-methoxypropanoate
CID 122135859
4-amino-3,5-dichloro-N-(3-methylpentan-2-yl)benzamide
CID 82833286
(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 113460489
(2R)-2-[(3-carbamoylbenzoyl)amino]-4-methylpentanoic acid
CID 78975452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid (CID 82832858) is (2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is DOFSGRPVKAWMFM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-6(2)3-10(13(19)20)17-12(18)7-4-8(14)11(16)9(15)5-7/h4-6,10H,3,16H2,1-2H3,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid?
(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 319.19 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82832858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).