2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid

C13H17FN2O4 — CID 103996497

IUPAC2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid
SMILESCCOc1ccc(NC(=O)NC(CC)C(=O)O)cc1F
InChIInChI=1S/C13H17FN2O4/c1-3-10(12(17)18)16-13(19)15-8-5-6-11(20-4-2)9(14)7-8/h5-7,10H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyHAOPVWBVADZZQR-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.21
Rot. Bonds6

About 2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid

2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid (PubChem CID 103996497) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid
PubChem CID103996497
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid
SMILESCCOc1ccc(NC(=O)NC(CC)C(=O)O)cc1F
InChIInChI=1S/C13H17FN2O4/c1-3-10(12(17)18)16-13(19)15-8-5-6-11(20-4-2)9(14)7-8/h5-7,10H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyHAOPVWBVADZZQR-UHFFFAOYSA-N
XLogP2.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxy-3-fluorophenyl)-3-propan-2-ylurea
CID 47307419
(2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840883
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
CID 113364174
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid
CID 115249706
2-bromo-N-(4-ethoxy-3-fluorophenyl)propanamide
CID 107905692
2-[(3,4-diethoxyphenyl)carbamoylamino]propanoic acid
CID 61186187
2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819
3-amino-N-(4-ethoxy-3-fluorophenyl)propanamide
CID 96672740
(2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide
CID 113264021
2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469978
N-(4-ethoxy-3-fluorophenyl)-3,3-dimethylbutanamide
CID 110777393

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid (CID 103996497) is 2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid is CCOc1ccc(NC(=O)NC(CC)C(=O)O)cc1F.
What is the InChIKey of 2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid?
The InChIKey is HAOPVWBVADZZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-3-10(12(17)18)16-13(19)15-8-5-6-11(20-4-2)9(14)7-8/h5-7,10H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid?
2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid has a molecular weight of 284.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 103996497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).