3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid

C8H12N2O3 — CID 114898360

IUPAC3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(C#N)CNC(=O)C(C)C(=O)O
InChIInChI=1S/C8H12N2O3/c1-5(3-9)4-10-7(11)6(2)8(12)13/h5-6H,4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyORRNHFAYNQVWGJ-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.02
Rot. Bonds4

About 3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid

3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid (PubChem CID 114898360) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid
PubChem CID114898360
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(C#N)CNC(=O)C(C)C(=O)O
InChIInChI=1S/C8H12N2O3/c1-5(3-9)4-10-7(11)6(2)8(12)13/h5-6H,4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyORRNHFAYNQVWGJ-UHFFFAOYSA-N
XLogP-0.02
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-(2-cyanopropyl)propanamide
CID 78991396
(2S)-2-amino-N-(2-cyanopropyl)butanamide
CID 79023306
N-(2-cyanopropyl)-2-propylpentanamide
CID 115532839
3-(2-cyanopropyl)-1,1-dimethylurea
CID 78954145
3-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-3-oxopropanoic acid
CID 107155574
N-(2-cyanopropyl)-2-methoxy-2-phenylacetamide
CID 62653112
3-[(3-methoxy-2-methylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114898277
N-(2-cyanopropyl)but-2-enamide
CID 78997190
N-(2-cyanopropyl)-2-(cyclopropylamino)acetamide
CID 62651694
2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid
CID 114898830
1-butyl-3-(2-cyanopropyl)urea
CID 62653117
3-amino-N-(2-cyanopropyl)-2,2,3-trimethylbutanamide
CID 65266802

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid (CID 114898360) is 3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid is CC(C#N)CNC(=O)C(C)C(=O)O.
What is the InChIKey of 3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid?
The InChIKey is ORRNHFAYNQVWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5(3-9)4-10-7(11)6(2)8(12)13/h5-6H,4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid?
3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid has a molecular weight of 184.19 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).