(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid

C13H15N3O3 — CID 54991352

IUPAC(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)N(CCC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-10(12(17)18)15-13(19)16(9-5-8-14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3,(H,15,19)(H,17,18)/t10-/m1/s1
InChIKeyJOORREROVIHQEH-SNVBAGLBSA-N
MW261.28 g/mol
LogP1.59
Rot. Bonds5

About (2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid

(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid (PubChem CID 54991352) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid
PubChem CID54991352
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)N(CCC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-10(12(17)18)15-13(19)16(9-5-8-14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3,(H,15,19)(H,17,18)/t10-/m1/s1
InChIKeyJOORREROVIHQEH-SNVBAGLBSA-N
XLogP1.59
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61193258
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106109533
1-(2-cyanoethyl)-3-cyclobutyl-1-phenylurea
CID 116654007
N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide
CID 78820379
2-chloro-N-(2-cyanoethyl)-N,2-diphenylacetamide
CID 43245519
N-(2-cyanoethyl)-2-[3-(hydroxymethyl)anilino]-N-phenylpropanamide
CID 110880289
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 78974760
2-[[methyl(phenyl)carbamoyl]amino]propanoic acid
CID 61187226
1-(2-cyanoethyl)-3-naphthalen-1-yl-1-phenylurea
CID 20787233
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid (CID 54991352) is (2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid is C[C@@H](NC(=O)N(CCC#N)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid?
The InChIKey is JOORREROVIHQEH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-10(12(17)18)15-13(19)16(9-5-8-14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3,(H,15,19)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid?
(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 54991352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).