2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid

C13H16ClFN2O3 — CID 102615305

IUPAC2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NCc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-3-13(2,11(18)19)17-12(20)16-7-8-6-9(15)4-5-10(8)14/h4-6H,3,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyQIUIYBOJGLDZKQ-UHFFFAOYSA-N
MW302.73 g/mol
LogP2.53
Rot. Bonds5

About 2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid

2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid (PubChem CID 102615305) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
PubChem CID102615305
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NCc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-3-13(2,11(18)19)17-12(20)16-7-8-6-9(15)4-5-10(8)14/h4-6H,3,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyQIUIYBOJGLDZKQ-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16788213
2-[(2,5-difluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 63792612
2-[(3-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16794312
2-[(2-ethylphenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 79800784
2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 79710519
2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
CID 102616919
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 79792946
2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199599
2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 62533110
2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 79793272
2-[(2-chloro-5-fluorophenyl)methylamino]acetic acid
CID 102616791
1-[(2-chloro-5-fluorophenyl)methylamino]-2-methylbutan-2-ol
CID 102615748

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid (CID 102615305) is 2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)NCc1cc(F)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid?
The InChIKey is QIUIYBOJGLDZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-3-13(2,11(18)19)17-12(20)16-7-8-6-9(15)4-5-10(8)14/h4-6H,3,7H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid?
2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid has a molecular weight of 302.73 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 102615305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).