(3S)-3-amino-6-methylheptan-2-one

C8H17NO — CID 88561356

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

About (3S)-3-amino-6-methylheptan-2-one

(3S)-3-amino-6-methylheptan-2-one (PubChem CID 88561356) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is (3S)-3-amino-6-methylheptan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-6-methylheptan-2-one
PubChem CID88561356
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name(3S)-3-amino-6-methylheptan-2-one
SMILESCC(=O)[C@@H](N)CCC(C)C
InChIInChI=1S/C8H17NO/c1-6(2)4-5-8(9)7(3)10/h6,8H,4-5,9H2,1-3H3/t8-/m0/s1
InChIKeyZHQGNENHUGQMQL-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

(2R)-2-amino-5-methylhexanoic acid
CID 40537121
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996
3-amino-6,6-dihydroxyhexan-2-one
CID 91613059
(3S,8S)-3,8-diaminodecane-2,9-dione
CID 155082610
(3R)-3-aminoheptane-2,6-dione
CID 154592232
2-amino-N,5-dimethylhexanamide
CID 116850475
(3R)-3-amino-5-(propan-2-ylamino)pentan-2-one
CID 88569427
(3R)-3-amino-5-(methylamino)pentan-2-one
CID 88569461
3-aminoheptane-2,6-dione;propane
CID 155584486
(3S)-3-amino-4-hydroxybutan-2-one
CID 91337493
3-aminooctan-2-one;hydrochloride
CID 13478908
3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-methylheptan-2-one?
The IUPAC name of (3S)-3-amino-6-methylheptan-2-one (CID 88561356) is (3S)-3-amino-6-methylheptan-2-one.
What is the SMILES notation for (3S)-3-amino-6-methylheptan-2-one?
The canonical SMILES for (3S)-3-amino-6-methylheptan-2-one is CC(=O)[C@@H](N)CCC(C)C.
What is the InChIKey of (3S)-3-amino-6-methylheptan-2-one?
The InChIKey is ZHQGNENHUGQMQL-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H17NO/c1-6(2)4-5-8(9)7(3)10/h6,8H,4-5,9H2,1-3H3/t8-/m0/s1.
What are the key properties of (3S)-3-amino-6-methylheptan-2-one?
(3S)-3-amino-6-methylheptan-2-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-6-methylheptan-2-one is sourced from PubChem (CID 88561356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).