2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid

C11H19N3O4 — CID 54997021

IUPAC2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N(CCC#N)C(C)C)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-7(2)14(6-4-5-12)11(18)13-9(8(3)15)10(16)17/h7-9,15H,4,6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeySJNZTYXHVICLKF-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.15
Rot. Bonds6

About 2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid

2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid (PubChem CID 54997021) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid
PubChem CID54997021
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N(CCC#N)C(C)C)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-7(2)14(6-4-5-12)11(18)13-9(8(3)15)10(16)17/h7-9,15H,4,6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeySJNZTYXHVICLKF-UHFFFAOYSA-N
XLogP0.15
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid (CID 54997021) is 2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)N(CCC#N)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is SJNZTYXHVICLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-7(2)14(6-4-5-12)11(18)13-9(8(3)15)10(16)17/h7-9,15H,4,6H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid?
2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 54997021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).