4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid

C12H19N3O3 — CID 80541763

IUPAC4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)N(CCC#N)C1CC1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-9(11(16)17)5-7-14-12(18)15(8-2-6-13)10-3-4-10/h9-10H,2-5,7-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyZAMDKTVLWVYPPQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.18
Rot. Bonds7

About 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid

4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid (PubChem CID 80541763) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid
PubChem CID80541763
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)N(CCC#N)C1CC1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-9(11(16)17)5-7-14-12(18)15(8-2-6-13)10-3-4-10/h9-10H,2-5,7-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyZAMDKTVLWVYPPQ-UHFFFAOYSA-N
XLogP1.18
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]methyl]pentanoic acid
CID 65221185
(2S)-2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-3-methylpentanoic acid
CID 54997515
4-[[(2-amino-2-oxoethyl)-cyclopentylcarbamoyl]amino]-2-methylbutanoic acid
CID 80541892
5-[[cyclopentyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686476
2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid
CID 79801677
N-(2-cyanoethyl)-N-cyclopropyl-3-(ethylamino)-2-methylpropanamide
CID 62854021
4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 114007357
1-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 54997563
2-acetamido-N-(2-cyanoethyl)-N-cyclopropyl-3-sulfanylpropanamide
CID 107769334
4-[[cyclopropyl(ethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838309
3-[cyclopropyl(5-methylhexylcarbamoyl)amino]propanoic acid
CID 113287750
2-methyl-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 80541792

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid (CID 80541763) is 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid is CC(CCNC(=O)N(CCC#N)C1CC1)C(=O)O.
What is the InChIKey of 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid?
The InChIKey is ZAMDKTVLWVYPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-9(11(16)17)5-7-14-12(18)15(8-2-6-13)10-3-4-10/h9-10H,2-5,7-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid?
4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80541763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).