3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid

C10H18N2O4 — CID 106346897

IUPAC3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)C(NC(=O)C(C)(C)C(=O)O)C(N)=O
InChIInChI=1S/C10H18N2O4/c1-5(2)6(7(11)13)12-8(14)10(3,4)9(15)16/h5-6H,1-4H3,(H2,11,13)(H,12,14)(H,15,16)
InChIKeyNGMLXUCPPBXMBC-UHFFFAOYSA-N
MW230.26 g/mol
LogP-0.28
Rot. Bonds5

About 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid

3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 106346897) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID106346897
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)C(NC(=O)C(C)(C)C(=O)O)C(N)=O
InChIInChI=1S/C10H18N2O4/c1-5(2)6(7(11)13)12-8(14)10(3,4)9(15)16/h5-6H,1-4H3,(H2,11,13)(H,12,14)(H,15,16)
InChIKeyNGMLXUCPPBXMBC-UHFFFAOYSA-N
XLogP-0.28
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide
CID 106344655
2-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-methylpentanamide
CID 106345053
(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114176518
(2R)-2-acetamido-3-methylbutanamide
CID 40561650
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
2-(aminomethyl)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-ethylbutanamide
CID 106344659
(2S)-3-methyl-2-(propanoylamino)butanamide
CID 90831361
3-methyl-2-(propanoylamino)butanamide
CID 22574980
2-(2-aminopropanoylamino)-3-methylbutanamide
CID 22282408
2-[(2-anilinoacetyl)amino]-3-methylbutanamide
CID 113248506
2-[3-(tert-butylamino)propanoylamino]-3-methylbutanamide
CID 106345043
2-(aminocarbamothioylamino)-3-methylbutanamide
CID 106346207

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid (CID 106346897) is 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid is CC(C)C(NC(=O)C(C)(C)C(=O)O)C(N)=O.
What is the InChIKey of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is NGMLXUCPPBXMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-5(2)6(7(11)13)12-8(14)10(3,4)9(15)16/h5-6H,1-4H3,(H2,11,13)(H,12,14)(H,15,16).
What are the key properties of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 230.26 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 106346897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).