4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid

C10H16N2O3 — CID 103498239

IUPAC4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(CC#N)NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C10H16N2O3/c1-6(4-5-11)12-9(13)7(2)8(3)10(14)15/h6-8H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeySJBBFRZQMOECIM-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.76
Rot. Bonds5

About 4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid

4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103498239) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103498239
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(CC#N)NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C10H16N2O3/c1-6(4-5-11)12-9(13)7(2)8(3)10(14)15/h6-8H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeySJBBFRZQMOECIM-UHFFFAOYSA-N
XLogP0.76
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(1-cyanopropan-2-yl)propanamide
CID 62093737
N-[(2R)-1-cyanopropan-2-yl]acetamide
CID 55299754
N-(1-cyanopropan-2-yl)-2-methylpentanamide
CID 62094798
1-(1-cyanopropan-2-yl)-3-propan-2-ylurea
CID 62092806
(E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid
CID 139328222
4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498098
2-amino-N-(1-cyanopropan-2-yl)-4-methoxybutanamide
CID 62475778
4-[5-(diethylamino)pentan-2-ylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496126
N-(1-cyanopropan-2-yl)-2-phenylacetamide
CID 55211217
(3R)-3-(prop-1-en-2-ylamino)butanenitrile
CID 177367987
N-(1-cyanopropan-2-yl)-3-(methylamino)propanamide
CID 62094089
1-(1-cyanopropan-2-yl)-3-cyclopropylurea
CID 62699301

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid (CID 103498239) is 4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid is CC(CC#N)NC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is SJBBFRZQMOECIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-6(4-5-11)12-9(13)7(2)8(3)10(14)15/h6-8H,4H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid?
4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103498239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).