3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid

C14H17N3O4 — CID 106109533

IUPAC3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N(CCC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-21-12(13(18)19)10-16-14(20)17(9-5-8-15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyMTSFTQOQHFARRC-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.22
Rot. Bonds7

About 3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid

3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid (PubChem CID 106109533) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid
PubChem CID106109533
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N(CCC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-21-12(13(18)19)10-16-14(20)17(9-5-8-15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyMTSFTQOQHFARRC-UHFFFAOYSA-N
XLogP1.22
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid
CID 54991352
2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61193258
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
N-(2-cyanoethyl)-3-methoxy-N-phenylthiophene-2-carboxamide
CID 78964493
2-chloro-N-(2-cyanoethyl)-N,2-diphenylacetamide
CID 43245519
3-[[benzyl(ethyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106109628
1-(2-cyanoethyl)-3-cyclobutyl-1-phenylurea
CID 116654007
3-[[(3-fluorophenyl)-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 106110058
methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate
CID 51172550
N-(2-cyanoethyl)-2-ethoxy-N-phenylbenzamide
CID 24694454
1-(2-cyanoethyl)-3-naphthalen-1-yl-1-phenylurea
CID 20787233
N-(2-cyanoethyl)-2,6-dimethyl-N-phenylpyridine-3-carboxamide
CID 62830086

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid (CID 106109533) is 3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid is COC(CNC(=O)N(CCC#N)c1ccccc1)C(=O)O.
What is the InChIKey of 3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid?
The InChIKey is MTSFTQOQHFARRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-21-12(13(18)19)10-16-14(20)17(9-5-8-15)11-6-3-2-4-7-11/h2-4,6-7,12H,5,9-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid?
3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106109533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).