3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid

C13H15N3O4 — CID 104849680

IUPAC3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H15N3O4/c1-16(6-5-12(17)18)13(19)15-10-4-3-9(8-14)7-11(10)20-2/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyCIQKIOONXUVCLI-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.51
Rot. Bonds5

About 3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid

3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 104849680) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
PubChem CID104849680
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H15N3O4/c1-16(6-5-12(17)18)13(19)15-10-4-3-9(8-14)7-11(10)20-2/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyCIQKIOONXUVCLI-UHFFFAOYSA-N
XLogP1.51
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107809258
5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874
3-(4-cyano-2-methoxyphenyl)-1,1-diethylurea
CID 104844636
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
4-(4-cyano-2-methoxyanilino)pentanoic acid
CID 104848343
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107035018
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
CID 104848810
5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 104833873
4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
CID 104848661
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid (CID 104849680) is 3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid is COc1cc(C#N)ccc1NC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is CIQKIOONXUVCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-16(6-5-12(17)18)13(19)15-10-4-3-9(8-14)7-11(10)20-2/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid?
3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 104849680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).