(3S)-3-amino-2-methylheptan-4-one

C8H17NO — CID 88971560

IUPAC(3S)-3-amino-2-methylheptan-4-one
SMILESCCCC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C8H17NO/c1-4-5-7(10)8(9)6(2)3/h6,8H,4-5,9H2,1-3H3/t8-/m0/s1
InChIKeyRNVCYFXCCRKMBD-QMMMGPOBSA-N
MW143.23 g/mol
LogP1.34
Rot. Bonds4

About (3S)-3-amino-2-methylheptan-4-one

(3S)-3-amino-2-methylheptan-4-one (PubChem CID 88971560) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is (3S)-3-amino-2-methylheptan-4-one.

Molecular Properties

Compound Name(3S)-3-amino-2-methylheptan-4-one
PubChem CID88971560
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name(3S)-3-amino-2-methylheptan-4-one
SMILESCCCC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C8H17NO/c1-4-5-7(10)8(9)6(2)3/h6,8H,4-5,9H2,1-3H3/t8-/m0/s1
InChIKeyRNVCYFXCCRKMBD-QMMMGPOBSA-N
XLogP1.34
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-methylheptan-4-one;hydrochloride
CID 163199356
(4R)-4-amino-5-methylhexan-3-one
CID 88898778
3-amino-2,7-dimethyloct-7-en-4-one
CID 114477853
(3S)-3-amino-2,7,7-trimethyloctan-4-one
CID 89201643
2,3-dimethylheptan-4-one
CID 19867142
(3R)-2,3-dimethylheptan-4-one
CID 121285503
3-amino-2-methylnon-8-en-4-one
CID 116549029
3-amino-2-methylnon-8-yn-4-one
CID 116548980
1-amino-2-methylhexan-3-one
CID 116564408
(2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid
CID 88670976
ethyl 2-amino-3-oxohexanoate
CID 11252792
15-amino-16-methyltriacontane-14,17-dione
CID 175604628

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-methylheptan-4-one?
The IUPAC name of (3S)-3-amino-2-methylheptan-4-one (CID 88971560) is (3S)-3-amino-2-methylheptan-4-one.
What is the SMILES notation for (3S)-3-amino-2-methylheptan-4-one?
The canonical SMILES for (3S)-3-amino-2-methylheptan-4-one is CCCC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (3S)-3-amino-2-methylheptan-4-one?
The InChIKey is RNVCYFXCCRKMBD-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H17NO/c1-4-5-7(10)8(9)6(2)3/h6,8H,4-5,9H2,1-3H3/t8-/m0/s1.
What are the key properties of (3S)-3-amino-2-methylheptan-4-one?
(3S)-3-amino-2-methylheptan-4-one has a molecular weight of 143.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-methylheptan-4-one is sourced from PubChem (CID 88971560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).