4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid

C12H14ClFN2O4 — CID 103158599

IUPAC4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)Nc1cc(Cl)ccc1F)CC(=O)O
InChIInChI=1S/C12H14ClFN2O4/c1-20-8(5-11(17)18)6-15-12(19)16-10-4-7(13)2-3-9(10)14/h2-4,8H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyZSYNKMOUCPCVJL-UHFFFAOYSA-N
MW304.71 g/mol
LogP2.09
Rot. Bonds6

About 4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid

4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid (PubChem CID 103158599) has the molecular formula C12H14ClFN2O4 and a molecular weight of 304.71 g/mol. Its IUPAC name is 4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid
PubChem CID103158599
Molecular FormulaC12H14ClFN2O4
Molecular Weight304.71 g/mol
Exact Mass304.06
IUPAC Name4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)Nc1cc(Cl)ccc1F)CC(=O)O
InChIInChI=1S/C12H14ClFN2O4/c1-20-8(5-11(17)18)6-15-12(19)16-10-4-7(13)2-3-9(10)14/h2-4,8H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyZSYNKMOUCPCVJL-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

4-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159652
4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 107614382
3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
CID 61199394
4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159557
3-methoxy-4-(phenylcarbamoylamino)butanoic acid
CID 103153417
4-[(2-ethylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158478
4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 114024394
3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 103158329
1-(5-chloro-2-fluorophenyl)-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea
CID 111521056
4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159735
3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid
CID 103153081
(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61198642

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid (CID 103158599) is 4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid is COC(CNC(=O)Nc1cc(Cl)ccc1F)CC(=O)O.
What is the InChIKey of 4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid?
The InChIKey is ZSYNKMOUCPCVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O4/c1-20-8(5-11(17)18)6-15-12(19)16-10-4-7(13)2-3-9(10)14/h2-4,8H,5-6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid?
4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-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 4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 103158599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).