(3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid

C11H21NO3 — CID 153423259

IUPAC(3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid
SMILESCC(C)N[C@@](C)(CC(=O)O)C(=O)C(C)C
InChIInChI=1S/C11H21NO3/c1-7(2)10(15)11(5,6-9(13)14)12-8(3)4/h7-8,12H,6H2,1-5H3,(H,13,14)/t11-/m0/s1
InChIKeyCSCOZVHQLWBHIM-NSHDSACASA-N
MW215.29 g/mol
LogP1.44
Rot. Bonds6

About (3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid

(3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid (PubChem CID 153423259) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name(3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid
PubChem CID153423259
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid
SMILESCC(C)N[C@@](C)(CC(=O)O)C(=O)C(C)C
InChIInChI=1S/C11H21NO3/c1-7(2)10(15)11(5,6-9(13)14)12-8(3)4/h7-8,12H,6H2,1-5H3,(H,13,14)/t11-/m0/s1
InChIKeyCSCOZVHQLWBHIM-NSHDSACASA-N
XLogP1.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2,4-dimethyl-4-(propan-2-ylamino)non-8-en-3-one
CID 58307974
3,3-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 58727729
4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 107771716
4-[ethyl(methyl)amino]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64727241
3,3-dichlorobutanoic acid
CID 56997062
3-methyl-3-(pentan-2-ylamino)butanoic acid
CID 107886489
2-methyl-3-(2-methylbutylsulfanyl)-2-(propan-2-ylamino)propanoic acid
CID 107756073
2-methyl-4-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 107755844
3-amino-3,4-dimethylpentanoic acid
CID 53414110
(3R)-3-(tert-butylsulfinylamino)-3,4-dimethylpentanoic acid
CID 53487571
3-methyl-3-(propan-2-ylsulfamoylamino)butanoic acid
CID 114806347
4-methoxy-2,4-dimethyl-2-(propan-2-ylamino)pentanamide
CID 60788184

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid?
The IUPAC name of (3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid (CID 153423259) is (3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid.
What is the SMILES notation for (3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid?
The canonical SMILES for (3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid is CC(C)N[C@@](C)(CC(=O)O)C(=O)C(C)C.
What is the InChIKey of (3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid?
The InChIKey is CSCOZVHQLWBHIM-NSHDSACASA-N. The full InChI is InChI=1S/C11H21NO3/c1-7(2)10(15)11(5,6-9(13)14)12-8(3)4/h7-8,12H,6H2,1-5H3,(H,13,14)/t11-/m0/s1.
What are the key properties of (3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid?
(3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dimethyl-4-oxo-3-(propan-2-ylamino)hexanoic acid is sourced from PubChem (CID 153423259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).