4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid

C14H16F2N2O5 — CID 122087937

IUPAC4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid
SMILESCCOC(=O)c1cc(F)c(F)cc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C14H16F2N2O5/c1-2-23-13(21)8-6-9(15)10(16)7-11(8)18-14(22)17-5-3-4-12(19)20/h6-7H,2-5H2,1H3,(H,19,20)(H2,17,18,22)
InChIKeyZGWIDXCKFSRQSZ-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.13
Rot. Bonds7

About 4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid

4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid (PubChem CID 122087937) has the molecular formula C14H16F2N2O5 and a molecular weight of 330.29 g/mol. Its IUPAC name is 4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid
PubChem CID122087937
Molecular FormulaC14H16F2N2O5
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid
SMILESCCOC(=O)c1cc(F)c(F)cc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C14H16F2N2O5/c1-2-23-13(21)8-6-9(15)10(16)7-11(8)18-14(22)17-5-3-4-12(19)20/h6-7H,2-5H2,1H3,(H,19,20)(H2,17,18,22)
InChIKeyZGWIDXCKFSRQSZ-UHFFFAOYSA-N
XLogP2.13
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.13
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-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122076172
4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid
CID 62866805
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927
4-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122095047
5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593189
4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122087871
4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid
CID 122079209
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932
4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid
CID 122093225
4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid
CID 79766348

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid (CID 122087937) is 4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid is CCOC(=O)c1cc(F)c(F)cc1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid?
The InChIKey is ZGWIDXCKFSRQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O5/c1-2-23-13(21)8-6-9(15)10(16)7-11(8)18-14(22)17-5-3-4-12(19)20/h6-7H,2-5H2,1H3,(H,19,20)(H2,17,18,22).
What are the key properties of 4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid?
4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid has a molecular weight of 330.29 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122087937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).