(2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol

C11H25NO2S — CID 15814456

IUPAC(2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol
SMILESCC(C)C[C@H](N)[C@@H](O)[C@@H](O)CSC(C)C
InChIInChI=1S/C11H25NO2S/c1-7(2)5-9(12)11(14)10(13)6-15-8(3)4/h7-11,13-14H,5-6,12H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyJXFUNWXJDLOMFH-GARJFASQSA-N
MW235.39 g/mol
LogP1.22
Rot. Bonds7

About (2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol

(2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol (PubChem CID 15814456) has the molecular formula C11H25NO2S and a molecular weight of 235.39 g/mol. Its IUPAC name is (2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol.

Molecular Properties

Compound Name(2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol
PubChem CID15814456
Molecular FormulaC11H25NO2S
Molecular Weight235.39 g/mol
Exact Mass235.16
IUPAC Name(2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol
SMILESCC(C)C[C@H](N)[C@@H](O)[C@@H](O)CSC(C)C
InChIInChI=1S/C11H25NO2S/c1-7(2)5-9(12)11(14)10(13)6-15-8(3)4/h7-11,13-14H,5-6,12H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyJXFUNWXJDLOMFH-GARJFASQSA-N
XLogP1.22
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.39
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol?
The IUPAC name of (2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol (CID 15814456) is (2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol.
What is the SMILES notation for (2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol?
The canonical SMILES for (2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol is CC(C)C[C@H](N)[C@@H](O)[C@@H](O)CSC(C)C.
What is the InChIKey of (2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol?
The InChIKey is JXFUNWXJDLOMFH-GARJFASQSA-N. The full InChI is InChI=1S/C11H25NO2S/c1-7(2)5-9(12)11(14)10(13)6-15-8(3)4/h7-11,13-14H,5-6,12H2,1-4H3/t9-,10-,11+/m0/s1.
What are the key properties of (2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol?
(2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol has a molecular weight of 235.39 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-amino-6-methyl-1-propan-2-ylsulfanylheptane-2,3-diol is sourced from PubChem (CID 15814456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).