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

C14H19ClN2O3 — CID 61195183

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

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

(2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 61195183) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID61195183
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-8(2)6-12(13(18)19)17-14(20)16-11-5-4-9(3)7-10(11)15/h4-5,7-8,12H,6H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyHJQOVNKTDXZZDF-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

(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80756077
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 945244
2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 61196684
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61196510
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 28509571
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61186263
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636
1-(2-chloro-4-methylphenyl)-3-(1-methoxypropan-2-yl)urea
CID 51074651
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
1-(2-chloro-4-methylphenyl)-3-ethylurea
CID 21161481
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 61195183) is (2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid is Cc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is HJQOVNKTDXZZDF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-8(2)6-12(13(18)19)17-14(20)16-11-5-4-9(3)7-10(11)15/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-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(2-chloro-4-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-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61195183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).