2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid

C15H29NO3 — CID 114099256

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
SMILESCC(C)C(C)(C)CNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C15H29NO3/c1-10(2)14(5,6)9-16-12(17)8-15(7,11(3)4)13(18)19/h10-11H,8-9H2,1-7H3,(H,16,17)(H,18,19)
InChIKeyJBJDPAGZKLANBV-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.92
Rot. Bonds7

About 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid (PubChem CID 114099256) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
PubChem CID114099256
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
SMILESCC(C)C(C)(C)CNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C15H29NO3/c1-10(2)14(5,6)9-16-12(17)8-15(7,11(3)4)13(18)19/h10-11H,8-9H2,1-7H3,(H,16,17)(H,18,19)
InChIKeyJBJDPAGZKLANBV-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 115405506
2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 54931765
4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214917
4-[2-(diethylamino)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529401
2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 80526378
4-[[(1R)-1-cycloheptylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81391001
4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 113494470
4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81387719
2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid
CID 114101334
4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 106208691
2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid
CID 43529425
2-methyl-4-(4-methylpentan-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 43529154

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid (CID 114099256) is 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid is CC(C)C(C)(C)CNC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid?
The InChIKey is JBJDPAGZKLANBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-10(2)14(5,6)9-16-12(17)8-15(7,11(3)4)13(18)19/h10-11H,8-9H2,1-7H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid has a molecular weight of 271.40 g/mol, XLogP of 2.92, 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-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid is sourced from PubChem (CID 114099256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).