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

C13H15N3O4 — CID 61193258

IUPAC2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid
SMILESN#CCCN(C(=O)NC(CO)C(=O)O)c1ccccc1
InChIInChI=1S/C13H15N3O4/c14-7-4-8-16(10-5-2-1-3-6-10)13(20)15-11(9-17)12(18)19/h1-3,5-6,11,17H,4,8-9H2,(H,15,20)(H,18,19)
InChIKeyVVOSROHZNUMCRW-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.56
Rot. Bonds6

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

2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid (PubChem CID 61193258) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid
PubChem CID61193258
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid
SMILESN#CCCN(C(=O)NC(CO)C(=O)O)c1ccccc1
InChIInChI=1S/C13H15N3O4/c14-7-4-8-16(10-5-2-1-3-6-10)13(20)15-11(9-17)12(18)19/h1-3,5-6,11,17H,4,8-9H2,(H,15,20)(H,18,19)
InChIKeyVVOSROHZNUMCRW-UHFFFAOYSA-N
XLogP0.56
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid
CID 54991352
3-[[2-cyanoethyl(phenyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106109533
2-chloro-N-(2-cyanoethyl)-N,2-diphenylacetamide
CID 43245519
1-(2-cyanoethyl)-3-cyclobutyl-1-phenylurea
CID 116654007
1-(2-cyanoethyl)-3-naphthalen-1-yl-1-phenylurea
CID 20787233
(2S)-2-[[ethyl-(3-hydroxyphenyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 107737365
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
2-[[ethyl(phenyl)carbamoyl]amino]butanoic acid
CID 61191471
(2R)-2-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756766
(2R)-2-[[ethyl-(2-methylphenyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80749854
N-(2-cyanoethyl)-N-phenylnaphthalene-1-carboxamide
CID 43823022

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid (CID 61193258) is 2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid is N#CCCN(C(=O)NC(CO)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is VVOSROHZNUMCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-7-4-8-16(10-5-2-1-3-6-10)13(20)15-11(9-17)12(18)19/h1-3,5-6,11,17H,4,8-9H2,(H,15,20)(H,18,19).
What are the key properties of 2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid?
2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyanoethyl(phenyl)carbamoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61193258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).