(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid

C12H15FN2O5 — CID 107838409

IUPAC(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESCOc1ccc(NC(=O)NCC[C@H](O)C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O5/c1-20-10-3-2-7(6-8(10)13)15-12(19)14-5-4-9(16)11(17)18/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyKLZHHISIEMHWMZ-VIFPVBQESA-N
MW286.26 g/mol
LogP0.79
Rot. Bonds6

About (2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid

(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107838409) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is (2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
PubChem CID107838409
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESCOc1ccc(NC(=O)NCC[C@H](O)C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O5/c1-20-10-3-2-7(6-8(10)13)15-12(19)14-5-4-9(16)11(17)18/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyKLZHHISIEMHWMZ-VIFPVBQESA-N
XLogP0.79
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840883
(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838410
2-hydroxy-4-[(4-methoxy-3-methylphenyl)carbamoylamino]butanoic acid
CID 107839048
(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965870
4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840687
(2S)-4-[(5-bromo-2-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107839110
3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167135
4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007145
3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177412
4-[(3,4-dichlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835081
1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111473785
4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541052

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid (CID 107838409) is (2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid is COc1ccc(NC(=O)NCC[C@H](O)C(=O)O)cc1F.
What is the InChIKey of (2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is KLZHHISIEMHWMZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-20-10-3-2-7(6-8(10)13)15-12(19)14-5-4-9(16)11(17)18/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m0/s1.
What are the key properties of (2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid?
(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 286.26 g/mol, XLogP of 0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107838409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).