2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid

C13H16ClFN2O3 — CID 115982757

IUPAC2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)NCc1cccc(F)c1Cl)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-7(2)11(12(18)19)17-13(20)16-6-8-4-3-5-9(15)10(8)14/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyKADCUAJEGXSSJJ-UHFFFAOYSA-N
MW302.73 g/mol
LogP2.39
Rot. Bonds5

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

2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 115982757) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID115982757
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)NCc1cccc(F)c1Cl)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-7(2)11(12(18)19)17-13(20)16-6-8-4-3-5-9(15)10(8)14/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyKADCUAJEGXSSJJ-UHFFFAOYSA-N
XLogP2.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62227773
2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 43438676
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 61182988
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61207863
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
(2R)-N-[(2-fluorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 26002082
(2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 82749098
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 3546923

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid (CID 115982757) is 2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)NCc1cccc(F)c1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is KADCUAJEGXSSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-7(2)11(12(18)19)17-13(20)16-6-8-4-3-5-9(15)10(8)14/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 302.73 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 115982757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).