2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid

C13H25NO3 — CID 43529425

IUPAC2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid
SMILESCCCC(C)NC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C13H25NO3/c1-6-7-10(4)14-11(15)8-13(5,9(2)3)12(16)17/h9-10H,6-8H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyKVWINYWLBAWFFV-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.43
Rot. Bonds7

About 2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid

2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid (PubChem CID 43529425) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid
PubChem CID43529425
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid
SMILESCCCC(C)NC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C13H25NO3/c1-6-7-10(4)14-11(15)8-13(5,9(2)3)12(16)17/h9-10H,6-8H2,1-5H3,(H,14,15)(H,16,17)
InChIKeyKVWINYWLBAWFFV-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic 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

2-methyl-4-(4-methylpentan-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 43529154
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61499247
2-methyl-4-(3-methylpentan-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 54949758
4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61142963
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 114099256
4-[[(1R)-1-cycloheptylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81391001
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 114151192
4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81387719
4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 115405506
2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid
CID 82940325
2-methyl-2-(pentan-2-ylcarbamoylamino)butanoic acid
CID 79798870
4-[2-(diethylamino)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529401

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid (CID 43529425) is 2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid is CCCC(C)NC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid?
The InChIKey is KVWINYWLBAWFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-7-10(4)14-11(15)8-13(5,9(2)3)12(16)17/h9-10H,6-8H2,1-5H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid?
2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43529425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).