(2S)-2-amino-7-methylsulfonylheptan-3-one

C8H17NO3S — CID 160620113

IUPAC(2S)-2-amino-7-methylsulfonylheptan-3-one
SMILESC[C@H](N)C(=O)CCCCS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-7(9)8(10)5-3-4-6-13(2,11)12/h7H,3-6,9H2,1-2H3/t7-/m0/s1
InChIKeyLHQUMIUSHKGRTD-ZETCQYMHSA-N
MW207.29 g/mol
LogP0.12
Rot. Bonds6

About (2S)-2-amino-7-methylsulfonylheptan-3-one

(2S)-2-amino-7-methylsulfonylheptan-3-one (PubChem CID 160620113) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is (2S)-2-amino-7-methylsulfonylheptan-3-one.

Molecular Properties

Compound Name(2S)-2-amino-7-methylsulfonylheptan-3-one
PubChem CID160620113
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name(2S)-2-amino-7-methylsulfonylheptan-3-one
SMILESC[C@H](N)C(=O)CCCCS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-7(9)8(10)5-3-4-6-13(2,11)12/h7H,3-6,9H2,1-2H3/t7-/m0/s1
InChIKeyLHQUMIUSHKGRTD-ZETCQYMHSA-N
XLogP0.12
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one
CID 116611382
4-amino-1-ethylsulfonylpentan-3-one
CID 106736154
(8S)-8-amino-7-oxononanoic acid chloride
CID 91885982
(6S)-6-amino-5-oxoheptanoic acid
CID 159323155
sodium 5-methylsulfonylpentanoate
CID 162510818
7-ethylsulfonyl-2-methylheptan-3-one
CID 65098289
2-amino-N-(9-amino-8-oxodecyl)propanamide
CID 159969834
1-(ethylamino)-2-methyl-6-methylsulfonylhexan-3-one
CID 116565200
5-hydroxy-1-methylsulfonyloctan-4-one
CID 103453733
6-methyl-1-methylsulfonylheptan-4-one
CID 63192162
1-cyclopropyl-5-methylsulfonylpentan-1-one
CID 63351407
7-methyl-1-methylsulfonyloctan-4-one
CID 63192440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-7-methylsulfonylheptan-3-one?
The IUPAC name of (2S)-2-amino-7-methylsulfonylheptan-3-one (CID 160620113) is (2S)-2-amino-7-methylsulfonylheptan-3-one.
What is the SMILES notation for (2S)-2-amino-7-methylsulfonylheptan-3-one?
The canonical SMILES for (2S)-2-amino-7-methylsulfonylheptan-3-one is C[C@H](N)C(=O)CCCCS(C)(=O)=O.
What is the InChIKey of (2S)-2-amino-7-methylsulfonylheptan-3-one?
The InChIKey is LHQUMIUSHKGRTD-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-7(9)8(10)5-3-4-6-13(2,11)12/h7H,3-6,9H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-2-amino-7-methylsulfonylheptan-3-one?
(2S)-2-amino-7-methylsulfonylheptan-3-one has a molecular weight of 207.29 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-7-methylsulfonylheptan-3-one is sourced from PubChem (CID 160620113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).