(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid

C13H17ClN2O3 — CID 51554188

IUPAC(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-7-5-4-6-9(10)14/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8-,11+/m0/s1
InChIKeyQMHHHSZFGIQJDE-GZMMTYOYSA-N
MW284.74 g/mol
LogP2.96
Rot. Bonds5

About (2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid

(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 51554188) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID51554188
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-7-5-4-6-9(10)14/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8-,11+/m0/s1
InChIKeyQMHHHSZFGIQJDE-GZMMTYOYSA-N
XLogP2.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-[[2-[3-[(2-chlorophenyl)carbamoylamino]naphthalen-2-yl]acetyl]amino]-3-methylpentanoic acid
CID 143229002
(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61181915
2-[[2-(dimethylamino)phenyl]carbamoylamino]-3-methylpentanoic acid
CID 106760369
1-(2-chlorophenyl)-3-pentan-3-ylurea
CID 47103627
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662
(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61198642
3-methyl-2-[(2-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 79043662
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009
(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 81280954
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61185701
(2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61137417

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid (CID 51554188) is (2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](NC(=O)Nc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is QMHHHSZFGIQJDE-GZMMTYOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-8(2)11(12(17)18)16-13(19)15-10-7-5-4-6-9(10)14/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,15,16,19)/t8-,11+/m0/s1.
What are the key properties of (2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid?
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 51554188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).