(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid

C14H19ClN2O3 — CID 28509571

IUPAC(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1c(Cl)cccc1NC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-8(2)7-12(13(18)19)17-14(20)16-11-6-4-5-10(15)9(11)3/h4-6,8,12H,7H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeySJYDPETWUHTSLE-LBPRGKRZSA-N
MW298.77 g/mol
LogP3.27
Rot. Bonds5

About (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 28509571) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID28509571
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1c(Cl)cccc1NC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-8(2)7-12(13(18)19)17-14(20)16-11-6-4-5-10(15)9(11)3/h4-6,8,12H,7H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeySJYDPETWUHTSLE-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

(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61183463
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085087
(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 28508515
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
(2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61195183
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 6956422
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 944657
N-(3-chloro-2-methylphenyl)-2-methylbutanediamide
CID 82120222
2-[(3-chloro-2-methylphenyl)carbamoylamino]-2-cyclopropylacetic acid
CID 62709327
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 28509571) is (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid is Cc1c(Cl)cccc1NC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is SJYDPETWUHTSLE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-8(2)7-12(13(18)19)17-14(20)16-11-6-4-5-10(15)9(11)3/h4-6,8,12H,7H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(3-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-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 28509571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).