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

C13H18N2O6 — CID 66167353

IUPAC3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
SMILESCOc1ccc(CNC(=O)NCC(O)C(=O)O)cc1OC
InChIInChI=1S/C13H18N2O6/c1-20-10-4-3-8(5-11(10)21-2)6-14-13(19)15-7-9(16)12(17)18/h3-5,9,16H,6-7H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyUTEQZAIJSKNSER-UHFFFAOYSA-N
MW298.30 g/mol
LogP-0.05
Rot. Bonds7

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

3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid (PubChem CID 66167353) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
PubChem CID66167353
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
SMILESCOc1ccc(CNC(=O)NCC(O)C(=O)O)cc1OC
InChIInChI=1S/C13H18N2O6/c1-20-10-4-3-8(5-11(10)21-2)6-14-13(19)15-7-9(16)12(17)18/h3-5,9,16H,6-7H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyUTEQZAIJSKNSER-UHFFFAOYSA-N
XLogP-0.05
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 72717760
3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167135
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
3-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66164937
1-[(3,4-dimethoxyphenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 41182139
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
CID 38221992
1-[(2,4-dichlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157404
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)ethyl]urea
CID 108896807
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-methoxy-2-(3-methoxyphenyl)ethyl]urea
CID 90623658
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid (CID 66167353) is 3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid is COc1ccc(CNC(=O)NCC(O)C(=O)O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is UTEQZAIJSKNSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-20-10-4-3-8(5-11(10)21-2)6-14-13(19)15-7-9(16)12(17)18/h3-5,9,16H,6-7H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid?
3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 298.30 g/mol, XLogP of -0.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66167353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).