2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid

C12H14ClFN2O4 — CID 107530131

IUPAC2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClFN2O4/c1-20-5-4-9(11(17)18)15-12(19)16-10-6-7(14)2-3-8(10)13/h2-3,6,9H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKOISYRCZGYBTPZ-UHFFFAOYSA-N
MW304.71 g/mol
LogP2.09
Rot. Bonds6

About 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid

2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid (PubChem CID 107530131) has the molecular formula C12H14ClFN2O4 and a molecular weight of 304.71 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
PubChem CID107530131
Molecular FormulaC12H14ClFN2O4
Molecular Weight304.71 g/mol
Exact Mass304.06
IUPAC Name2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClFN2O4/c1-20-5-4-9(11(17)18)15-12(19)16-10-6-7(14)2-3-8(10)13/h2-3,6,9H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyKOISYRCZGYBTPZ-UHFFFAOYSA-N
XLogP2.09
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 107529838
(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107529791
2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62474332
2-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084747
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82683479
2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480249
2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid
CID 107529915
2-[(2,3-dichlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480081
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62479537
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081569
2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084402
2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid
CID 55076044

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid (CID 107530131) is 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)Nc1cc(F)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid?
The InChIKey is KOISYRCZGYBTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O4/c1-20-5-4-9(11(17)18)15-12(19)16-10-6-7(14)2-3-8(10)13/h2-3,6,9H,4-5H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid?
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid has a molecular weight of 304.71 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 107530131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).