3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid

C12H16N2O6 — CID 66167135

IUPAC3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCOc1ccc(NC(=O)NCC(O)C(=O)O)cc1OC
InChIInChI=1S/C12H16N2O6/c1-19-9-4-3-7(5-10(9)20-2)14-12(18)13-6-8(15)11(16)17/h3-5,8,15H,6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyFUMCTLDAXRSUPA-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.27
Rot. Bonds6

About 3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid

3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 66167135) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID66167135
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCOc1ccc(NC(=O)NCC(O)C(=O)O)cc1OC
InChIInChI=1S/C12H16N2O6/c1-19-9-4-3-7(5-10(9)20-2)14-12(18)13-6-8(15)11(16)17/h3-5,8,15H,6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyFUMCTLDAXRSUPA-UHFFFAOYSA-N
XLogP0.27
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838410
1-(3,4-dimethoxyphenyl)-3-[(2S)-2-phenylpropyl]urea
CID 51944503
3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167353
2-hydroxy-4-[(4-methoxy-3-methylphenyl)carbamoylamino]butanoic acid
CID 107839048
3-[(4-methoxy-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62669032
(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838409
3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167165
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
1-(3,4-dimethoxyphenyl)-3-prop-2-enylurea
CID 17277594
3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110647
3-[(4-acetylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166879
2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 66165701

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 66167135) is 3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid is COc1ccc(NC(=O)NCC(O)C(=O)O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is FUMCTLDAXRSUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-19-9-4-3-7(5-10(9)20-2)14-12(18)13-6-8(15)11(16)17/h3-5,8,15H,6H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid?
3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 284.27 g/mol, XLogP of 0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66167135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).