3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid

C13H16N2O5 — CID 122076118

IUPAC3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCOC(=O)c1cccc(NC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C13H16N2O5/c1-15(7-6-11(16)17)13(19)14-10-5-3-4-9(8-10)12(18)20-2/h3-5,8H,6-7H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyHHMCKLAUCMCJQK-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.41
Rot. Bonds5

About 3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid

3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 122076118) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
PubChem CID122076118
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCOC(=O)c1cccc(NC(=O)N(C)CCC(=O)O)c1
InChIInChI=1S/C13H16N2O5/c1-15(7-6-11(16)17)13(19)14-10-5-3-4-9(8-10)12(18)20-2/h3-5,8H,6-7H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyHHMCKLAUCMCJQK-UHFFFAOYSA-N
XLogP1.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[ethyl(methyl)carbamoyl]amino]benzoate
CID 78916676
methyl 3-(dipropylcarbamoylamino)benzoate
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3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122090864
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea
CID 106441584
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[3-[benzyl(ethyl)amino]propanoylamino]benzoate
CID 109023114
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid (CID 122076118) is 3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid is COC(=O)c1cccc(NC(=O)N(C)CCC(=O)O)c1.
What is the InChIKey of 3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is HHMCKLAUCMCJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-15(7-6-11(16)17)13(19)14-10-5-3-4-9(8-10)12(18)20-2/h3-5,8H,6-7H2,1-2H3,(H,14,19)(H,16,17).
What are the key properties of 3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid?
3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122076118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).