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

C11H13FN2O5 — CID 107838410

IUPAC(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCOc1ccc(NC(=O)NC[C@H](O)C(=O)O)cc1F
InChIInChI=1S/C11H13FN2O5/c1-19-9-3-2-6(4-7(9)12)14-11(18)13-5-8(15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyBDHJSTUYSKGSSR-QMMMGPOBSA-N
MW272.23 g/mol
LogP0.40
Rot. Bonds5

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

(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107838410) has the molecular formula C11H13FN2O5 and a molecular weight of 272.23 g/mol. Its IUPAC name is (2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID107838410
Molecular FormulaC11H13FN2O5
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCOc1ccc(NC(=O)NC[C@H](O)C(=O)O)cc1F
InChIInChI=1S/C11H13FN2O5/c1-19-9-3-2-6(4-7(9)12)14-11(18)13-5-8(15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyBDHJSTUYSKGSSR-QMMMGPOBSA-N
XLogP0.40
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167135
(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838409
(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965870
(2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840883
3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177412
3-[(4-methoxy-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62669032
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
2-hydroxy-4-[(4-methoxy-3-methylphenyl)carbamoylamino]butanoic acid
CID 107839048
1-(3-fluoro-4-methoxyphenyl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 51082657
1-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-3-(3-fluoro-4-methoxyphenyl)urea
CID 51953945
3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167165
N-(3-fluoro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanamide
CID 79196660

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 107838410) is (2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid is COc1ccc(NC(=O)NC[C@H](O)C(=O)O)cc1F.
What is the InChIKey of (2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is BDHJSTUYSKGSSR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13FN2O5/c1-19-9-3-2-6(4-7(9)12)14-11(18)13-5-8(15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1.
What are the key properties of (2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 272.23 g/mol, XLogP of 0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107838410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).