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

C13H16ClNO3 — CID 2363261

IUPAC(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-3-8(2)11(13(17)18)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)/t8-,11+/m0/s1
InChIKeyLASGEJISYLOCTM-GZMMTYOYSA-N
MW269.73 g/mol
LogP2.57
Rot. Bonds5

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

(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid (PubChem CID 2363261) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
PubChem CID2363261
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-3-8(2)11(13(17)18)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)/t8-,11+/m0/s1
InChIKeyLASGEJISYLOCTM-GZMMTYOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 51541225
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
2-[[2-[(4-chlorobenzoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 119171288
N-[(2S,3S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613124
3-methyl-2-[(4-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 43092234
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170
(2-amino-2-oxoethyl) (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2455107
(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120517451
4-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 119504568
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
(2S,3S)-2-[[4-(acetamidomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 92943759

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid (CID 2363261) is (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is LASGEJISYLOCTM-GZMMTYOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-3-8(2)11(13(17)18)15-12(16)9-4-6-10(14)7-5-9/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)/t8-,11+/m0/s1.
What are the key properties of (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid?
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 2363261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).