4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid

C11H19N3O4 — CID 114007357

IUPAC4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid
SMILESCC(C)N(CCC#N)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-8(2)14(7-3-5-12)11(18)13-6-4-9(15)10(16)17/h8-9,15H,3-4,6-7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyYNMRUKYKBHRCLJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.16
Rot. Bonds7

About 4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid

4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid (PubChem CID 114007357) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid
PubChem CID114007357
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid
SMILESCC(C)N(CCC#N)C(=O)NCCC(O)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-8(2)14(7-3-5-12)11(18)13-6-4-9(15)10(16)17/h8-9,15H,3-4,6-7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyYNMRUKYKBHRCLJ-UHFFFAOYSA-N
XLogP0.16
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 54997021
(2S)-4-[[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839189
2-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107839320
(2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839895
(2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976410
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
(E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 54996436
(2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid
CID 114007355
4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid
CID 80541763
(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839988
(2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 107839205
(2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 114007394

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid (CID 114007357) is 4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid is CC(C)N(CCC#N)C(=O)NCCC(O)C(=O)O.
What is the InChIKey of 4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is YNMRUKYKBHRCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-8(2)14(7-3-5-12)11(18)13-6-4-9(15)10(16)17/h8-9,15H,3-4,6-7H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid?
4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114007357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).