(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid

C13H17ClN2O3 — CID 61174170

IUPAC(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc(Cl)c(N)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-7(2)11(13(18)19)16-12(17)8-4-5-9(14)10(15)6-8/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1
InChIKeyFOTBABMQAWRDFA-QRIDDKLISA-N
MW284.74 g/mol
LogP2.15
Rot. Bonds5

About (2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid

(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid (PubChem CID 61174170) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
PubChem CID61174170
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc(Cl)c(N)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-7(2)11(13(18)19)16-12(17)8-4-5-9(14)10(15)6-8/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1
InChIKeyFOTBABMQAWRDFA-QRIDDKLISA-N
XLogP2.15
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.15
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

(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 51541225
2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-methylpentanoic acid
CID 43176189
3-amino-N-(1-amino-1-oxopropan-2-yl)-4-chlorobenzamide
CID 43545232
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
(2R,3R)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 41259616
3-amino-4-chloro-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 103106417
3-amino-4-chloro-N-(3,3-dimethylbutan-2-yl)benzamide
CID 113457643
(2S)-2-(2,3-dihydro-1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 61174014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid (CID 61174170) is (2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)c1ccc(Cl)c(N)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is FOTBABMQAWRDFA-QRIDDKLISA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-7(2)11(13(18)19)16-12(17)8-4-5-9(14)10(15)6-8/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid?
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 61174170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).