2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid

C14H18ClFN2O3 — CID 62533110

IUPAC2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClFN2O3/c1-3-6-14(2,12(19)20)18-13(21)17-8-9-4-5-11(16)10(15)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyQULCPZFETOSSLV-UHFFFAOYSA-N
MW316.76 g/mol
LogP2.92
Rot. Bonds6

About 2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid

2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid (PubChem CID 62533110) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
PubChem CID62533110
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H18ClFN2O3/c1-3-6-14(2,12(19)20)18-13(21)17-8-9-4-5-11(16)10(15)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyQULCPZFETOSSLV-UHFFFAOYSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 61196456
2-methyl-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 61205187
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid
CID 63244586
1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338386
2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16788213
2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid
CID 65055884
2-[(3-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16794312
4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 62537418
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266643
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 81489065

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid (CID 62533110) is 2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid is CCCC(C)(NC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid?
The InChIKey is QULCPZFETOSSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c1-3-6-14(2,12(19)20)18-13(21)17-8-9-4-5-11(16)10(15)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid?
2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid has a molecular weight of 316.76 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 62533110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).