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

C13H17FN2O5 — CID 107840883

IUPAC(2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESCCOc1ccc(NC(=O)NCC[C@H](O)C(=O)O)cc1F
InChIInChI=1S/C13H17FN2O5/c1-2-21-11-4-3-8(7-9(11)14)16-13(20)15-6-5-10(17)12(18)19/h3-4,7,10,17H,2,5-6H2,1H3,(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyDGCAXVLEENWIAI-JTQLQIEISA-N
MW300.29 g/mol
LogP1.18
Rot. Bonds7

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

(2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107840883) has the molecular formula C13H17FN2O5 and a molecular weight of 300.29 g/mol. Its IUPAC name is (2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
PubChem CID107840883
Molecular FormulaC13H17FN2O5
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Name(2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESCCOc1ccc(NC(=O)NCC[C@H](O)C(=O)O)cc1F
InChIInChI=1S/C13H17FN2O5/c1-2-21-11-4-3-8(7-9(11)14)16-13(20)15-6-5-10(17)12(18)19/h3-4,7,10,17H,2,5-6H2,1H3,(H,18,19)(H2,15,16,20)/t10-/m0/s1
InChIKeyDGCAXVLEENWIAI-JTQLQIEISA-N
XLogP1.18
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838409
2-[(4-ethoxy-3-fluorophenyl)carbamoylamino]butanoic acid
CID 103996497
2-hydroxy-4-[(4-methoxy-3-methylphenyl)carbamoylamino]butanoic acid
CID 107839048
1-(4-ethoxy-3-fluorophenyl)-3-propan-2-ylurea
CID 47307419
(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838410
4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840687
4-[(4-ethylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838166
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007145
4-[(3,4-dichlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835081
2-[(4-ethoxy-3-fluoroanilino)methyl]butanoic acid
CID 115249706
2-bromo-N-(4-ethoxy-3-fluorophenyl)propanamide
CID 107905692

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid (CID 107840883) is (2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid is CCOc1ccc(NC(=O)NCC[C@H](O)C(=O)O)cc1F.
What is the InChIKey of (2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is DGCAXVLEENWIAI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN2O5/c1-2-21-11-4-3-8(7-9(11)14)16-13(20)15-6-5-10(17)12(18)19/h3-4,7,10,17H,2,5-6H2,1H3,(H,18,19)(H2,15,16,20)/t10-/m0/s1.
What are the key properties of (2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
(2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 300.29 g/mol, XLogP of 1.18, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107840883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).