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

C14H19ClN2O3 — CID 107627773

IUPAC5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCc1ccc(Cl)c(NC(=O)NCCCC(C)C(=O)O)c1
InChIInChI=1S/C14H19ClN2O3/c1-9-5-6-11(15)12(8-9)17-14(20)16-7-3-4-10(2)13(18)19/h5-6,8,10H,3-4,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyWVMOFOPZRWDMAE-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.27
Rot. Bonds6

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

5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid (PubChem CID 107627773) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid
PubChem CID107627773
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCc1ccc(Cl)c(NC(=O)NCCCC(C)C(=O)O)c1
InChIInChI=1S/C14H19ClN2O3/c1-9-5-6-11(15)12(8-9)17-14(20)16-7-3-4-10(2)13(18)19/h5-6,8,10H,3-4,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyWVMOFOPZRWDMAE-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

5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686832
6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid
CID 107627782
5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686781
1-(2-chloro-5-methylphenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110021364
5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686390
5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686516
5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 107628919
2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 104686435
2-(2-chloro-5-methylanilino)hexanoic acid
CID 107636534
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
5-[(2-bromo-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440669
7-[(2-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 61196309

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid (CID 107627773) is 5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid is Cc1ccc(Cl)c(NC(=O)NCCCC(C)C(=O)O)c1.
What is the InChIKey of 5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid?
The InChIKey is WVMOFOPZRWDMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9-5-6-11(15)12(8-9)17-14(20)16-7-3-4-10(2)13(18)19/h5-6,8,10H,3-4,7H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid?
5-[(2-chloro-5-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-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 107627773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).