2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid

C12H21N3O3 — CID 63228224

IUPAC2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(CC#N)N(C)C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H21N3O3/c1-8(6-7-13)15(5)11(18)14-9(10(16)17)12(2,3)4/h8-9H,6H2,1-5H3,(H,14,18)(H,16,17)
InChIKeyZIQIRQZOCWBVPB-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.43
Rot. Bonds4

About 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid

2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 63228224) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID63228224
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(CC#N)N(C)C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H21N3O3/c1-8(6-7-13)15(5)11(18)14-9(10(16)17)12(2,3)4/h8-9H,6H2,1-5H3,(H,14,18)(H,16,17)
InChIKeyZIQIRQZOCWBVPB-UHFFFAOYSA-N
XLogP1.43
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3,3-dimethyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]butanoic acid
CID 113353206
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81081870
(2R)-3,3-dimethyl-2-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 103927599
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65301403
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55174161
(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61203080
(2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61196070
1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea
CID 63224450
(2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839895
N-(1-cyanopropan-2-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429996
3,3-dimethyl-2-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 79488507
(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 46737712

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid (CID 63228224) is 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid is CC(CC#N)N(C)C(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is ZIQIRQZOCWBVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(6-7-13)15(5)11(18)14-9(10(16)17)12(2,3)4/h8-9H,6H2,1-5H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 63228224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).