4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid

C13H14F2N2O5 — CID 122076172

IUPAC4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
SMILESCOC(=O)c1cc(NC(=O)NCCCC(=O)O)c(F)cc1F
InChIInChI=1S/C13H14F2N2O5/c1-22-12(20)7-5-10(9(15)6-8(7)14)17-13(21)16-4-2-3-11(18)19/h5-6H,2-4H2,1H3,(H,18,19)(H2,16,17,21)
InChIKeyYJJWPBNDCZWGIC-UHFFFAOYSA-N
MW316.26 g/mol
LogP1.74
Rot. Bonds6

About 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid

4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid (PubChem CID 122076172) has the molecular formula C13H14F2N2O5 and a molecular weight of 316.26 g/mol. Its IUPAC name is 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
PubChem CID122076172
Molecular FormulaC13H14F2N2O5
Molecular Weight316.26 g/mol
Exact Mass316.09
IUPAC Name4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
SMILESCOC(=O)c1cc(NC(=O)NCCCC(=O)O)c(F)cc1F
InChIInChI=1S/C13H14F2N2O5/c1-22-12(20)7-5-10(9(15)6-8(7)14)17-13(21)16-4-2-3-11(18)19/h5-6H,2-4H2,1H3,(H,18,19)(H2,16,17,21)
InChIKeyYJJWPBNDCZWGIC-UHFFFAOYSA-N
XLogP1.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122089682
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
4-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122095047
4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122087871
4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid
CID 122087937
3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122079674
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 102854362
methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
CID 43347118
4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid
CID 122089327
methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate
CID 107568719

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid (CID 122076172) is 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid is COC(=O)c1cc(NC(=O)NCCCC(=O)O)c(F)cc1F.
What is the InChIKey of 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
The InChIKey is YJJWPBNDCZWGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O5/c1-22-12(20)7-5-10(9(15)6-8(7)14)17-13(21)16-4-2-3-11(18)19/h5-6H,2-4H2,1H3,(H,18,19)(H2,16,17,21).
What are the key properties of 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid has a molecular weight of 316.26 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122076172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).