(4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane

C9H19NO3S — CID 158948664

IUPAC(4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane
SMILESCC(C)(C)C(=O)[C@@H](N)CCC(=O)O.S
InChIInChI=1S/C9H17NO3.H2S/c1-9(2,3)8(13)6(10)4-5-7(11)12;/h6H,4-5,10H2,1-3H3,(H,11,12);1H2/t6-;/m0./s1
InChIKeyJLDLKTHEBMQJHL-RGMNGODLSA-N
MW221.32 g/mol
LogP0.91
Rot. Bonds4

About (4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane

(4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane (PubChem CID 158948664) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is (4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane.

Molecular Properties

Compound Name(4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane
PubChem CID158948664
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name(4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane
SMILESCC(C)(C)C(=O)[C@@H](N)CCC(=O)O.S
InChIInChI=1S/C9H17NO3.H2S/c1-9(2,3)8(13)6(10)4-5-7(11)12;/h6H,4-5,10H2,1-3H3,(H,11,12);1H2/t6-;/m0./s1
InChIKeyJLDLKTHEBMQJHL-RGMNGODLSA-N
XLogP0.91
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane?
The IUPAC name of (4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane (CID 158948664) is (4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane.
What is the SMILES notation for (4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane?
The canonical SMILES for (4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane is CC(C)(C)C(=O)[C@@H](N)CCC(=O)O.S.
What is the InChIKey of (4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane?
The InChIKey is JLDLKTHEBMQJHL-RGMNGODLSA-N. The full InChI is InChI=1S/C9H17NO3.H2S/c1-9(2,3)8(13)6(10)4-5-7(11)12;/h6H,4-5,10H2,1-3H3,(H,11,12);1H2/t6-;/m0./s1.
What are the key properties of (4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane?
(4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane has a molecular weight of 221.32 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane is sourced from PubChem (CID 158948664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).