2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid

C12H19N3O3 — CID 79801677

IUPAC2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)N(CCC#N)C1CC1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-12(2,10(16)17)14-11(18)15(8-4-7-13)9-5-6-9/h9H,3-6,8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyDPMPXBIQJMJCSJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.33
Rot. Bonds6

About 2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid

2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid (PubChem CID 79801677) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid
PubChem CID79801677
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)N(CCC#N)C1CC1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-12(2,10(16)17)14-11(18)15(8-4-7-13)9-5-6-9/h9H,3-6,8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyDPMPXBIQJMJCSJ-UHFFFAOYSA-N
XLogP1.33
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid (CID 79801677) is 2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)N(CCC#N)C1CC1)C(=O)O.
What is the InChIKey of 2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid?
The InChIKey is DPMPXBIQJMJCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-12(2,10(16)17)14-11(18)15(8-4-7-13)9-5-6-9/h9H,3-6,8H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid?
2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79801677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).