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

C12H15FN2O5 — CID 104965870

IUPAC(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCOc1ccc(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1F
InChIInChI=1S/C12H15FN2O5/c1-6(16)10(11(17)18)15-12(19)14-7-3-4-9(20-2)8(13)5-7/h3-6,10,16H,1-2H3,(H,17,18)(H2,14,15,19)/t6-,10+/m1/s1
InChIKeyUVDVBDNVZLLMOA-LDWIPMOCSA-N
MW286.26 g/mol
LogP0.79
Rot. Bonds5

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

(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104965870) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is (2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID104965870
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCOc1ccc(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1F
InChIInChI=1S/C12H15FN2O5/c1-6(16)10(11(17)18)15-12(19)14-7-3-4-9(20-2)8(13)5-7/h3-6,10,16H,1-2H3,(H,17,18)(H2,14,15,19)/t6-,10+/m1/s1
InChIKeyUVDVBDNVZLLMOA-LDWIPMOCSA-N
XLogP0.79
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
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,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571
3-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 16772859
(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838409
(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838410
(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 82859069
2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61181993
1-(3-fluoro-4-methoxyphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 110895751
4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid
CID 115164433
2-[(2-fluoro-6-methoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 65432052
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
1-(3-fluoro-4-propan-2-yloxyphenyl)-3-propan-2-ylurea
CID 110774555
(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 104965710

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 104965870) is (2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid is COc1ccc(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1F.
What is the InChIKey of (2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is UVDVBDNVZLLMOA-LDWIPMOCSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-6(16)10(11(17)18)15-12(19)14-7-3-4-9(20-2)8(13)5-7/h3-6,10,16H,1-2H3,(H,17,18)(H2,14,15,19)/t6-,10+/m1/s1.
What are the key properties of (2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 286.26 g/mol, XLogP of 0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).