(2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid

C14H19ClN2O3 — CID 939456

IUPAC(2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-8(2)6-12(13(18)19)17-14(20)16-11-7-10(15)5-4-9(11)3/h4-5,7-8,12H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyQRDZIXSBEWLKKK-LBPRGKRZSA-N
MW298.77 g/mol
LogP3.27
Rot. Bonds5

About (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 939456) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID939456
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-8(2)6-12(13(18)19)17-14(20)16-11-7-10(15)5-4-9(11)3/h4-5,7-8,12H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyQRDZIXSBEWLKKK-LBPRGKRZSA-N
XLogP3.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-Chloro-2-phenylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 86270841
1-[(4,6-dichloro[1,1'-biphenyl]-2-yl)carbamoyl]-D-proline
CID 86287798
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-4-methyl-pentanoic acid
CID 945244
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16681779
(S)-2-[3-(4-Chloro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682236
(S)-2-[3-(4-Ethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16682293
N-{[3-(trifluoromethyl)phenyl]carbamoyl}-L-leucine
CID 663892
N-[(4-chlorobenzyl)carbamoyl]-L-leucine
CID 664526
(2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 664730
N-[(2-ethylphenyl)carbamoyl]-L-alanine
CID 5389730
2-[3-(2,4-Dimethyl-phenyl)-ureido]-3-methyl-butyric acid
CID 941989
(S)-2-[3-(4-Butyl-phenyl)-ureido]-4-methyl-pentanoic acid
CID 2018324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 939456) is (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid is Cc1ccc(Cl)cc1NC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is QRDZIXSBEWLKKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-8(2)6-12(13(18)19)17-14(20)16-11-7-10(15)5-4-9(11)3/h4-5,7-8,12H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 939456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).