(4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione

C11H23NO4S — CID 56611335

IUPAC(4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione
SMILESCC(C)C[C@H](N)C(=O)C(=O)CS(O)(O)C(C)C
InChIInChI=1S/C11H23NO4S/c1-7(2)5-9(12)11(14)10(13)6-17(15,16)8(3)4/h7-9,15-16H,5-6,12H2,1-4H3/t9-/m0/s1
InChIKeyCLHFVBLPHLNDJN-VIFPVBQESA-N
MW265.38 g/mol
LogP1.66
Rot. Bonds7

About (4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione

(4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione (PubChem CID 56611335) has the molecular formula C11H23NO4S and a molecular weight of 265.38 g/mol. Its IUPAC name is (4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione.

Molecular Properties

Compound Name(4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione
PubChem CID56611335
Molecular FormulaC11H23NO4S
Molecular Weight265.38 g/mol
Exact Mass265.13
IUPAC Name(4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione
SMILESCC(C)C[C@H](N)C(=O)C(=O)CS(O)(O)C(C)C
InChIInChI=1S/C11H23NO4S/c1-7(2)5-9(12)11(14)10(13)6-17(15,16)8(3)4/h7-9,15-16H,5-6,12H2,1-4H3/t9-/m0/s1
InChIKeyCLHFVBLPHLNDJN-VIFPVBQESA-N
XLogP1.66
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione?
The IUPAC name of (4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione (CID 56611335) is (4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione.
What is the SMILES notation for (4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione?
The canonical SMILES for (4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione is CC(C)C[C@H](N)C(=O)C(=O)CS(O)(O)C(C)C.
What is the InChIKey of (4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione?
The InChIKey is CLHFVBLPHLNDJN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H23NO4S/c1-7(2)5-9(12)11(14)10(13)6-17(15,16)8(3)4/h7-9,15-16H,5-6,12H2,1-4H3/t9-/m0/s1.
What are the key properties of (4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione?
(4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione has a molecular weight of 265.38 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-6-methylheptane-2,3-dione is sourced from PubChem (CID 56611335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).