5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid

C14H19ClN2O3 — CID 104686781

IUPAC5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCc1cccc(Cl)c1NC(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-9-5-3-7-11(15)12(9)17-14(20)16-8-4-6-10(2)13(18)19/h3,5,7,10H,4,6,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyJDKQPYLQOCQOAN-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.27
Rot. Bonds6

About 5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid

5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid (PubChem CID 104686781) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid
PubChem CID104686781
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCc1cccc(Cl)c1NC(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-9-5-3-7-11(15)12(9)17-14(20)16-8-4-6-10(2)13(18)19/h3,5,7,10H,4,6,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyJDKQPYLQOCQOAN-UHFFFAOYSA-N
XLogP3.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
CID 66252746
1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride
CID 3060919
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 107627773
1-(2-chloro-6-methylphenyl)-3-[3-(diethylamino)propyl]urea;hydrochloride
CID 21153854
(2R)-2-[(2-chloro-6-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757028
2-[2-[(2-chloro-6-methylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463759
5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686516
1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea
CID 13326597
4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 66252939
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
CID 104681725

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid (CID 104686781) is 5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid is Cc1cccc(Cl)c1NC(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid?
The InChIKey is JDKQPYLQOCQOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9-5-3-7-11(15)12(9)17-14(20)16-8-4-6-10(2)13(18)19/h3,5,7,10H,4,6,8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid?
5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104686781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).