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

C15H29NO4S — CID 57150230

IUPAC(4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione
SMILESCC(C)S(O)(O)CC(=O)C(=O)[C@@H](N)CCC1CCCCC1
InChIInChI=1S/C15H29NO4S/c1-11(2)21(19,20)10-14(17)15(18)13(16)9-8-12-6-4-3-5-7-12/h11-13,19-20H,3-10,16H2,1-2H3/t13-/m0/s1
InChIKeyPOPVWRZLAHQLER-ZDUSSCGKSA-N
MW319.47 g/mol
LogP2.97
Rot. Bonds8

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

(4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione (PubChem CID 57150230) has the molecular formula C15H29NO4S and a molecular weight of 319.47 g/mol. Its IUPAC name is (4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione.

Molecular Properties

Compound Name(4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione
PubChem CID57150230
Molecular FormulaC15H29NO4S
Molecular Weight319.47 g/mol
Exact Mass319.18
IUPAC Name(4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione
SMILESCC(C)S(O)(O)CC(=O)C(=O)[C@@H](N)CCC1CCCCC1
InChIInChI=1S/C15H29NO4S/c1-11(2)21(19,20)10-14(17)15(18)13(16)9-8-12-6-4-3-5-7-12/h11-13,19-20H,3-10,16H2,1-2H3/t13-/m0/s1
InChIKeyPOPVWRZLAHQLER-ZDUSSCGKSA-N
XLogP2.97
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.97
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'}

Analyze (4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione with MolForge

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Related Compounds

(4S)-4-amino-5-cyclohexyl-2,2-difluoro-1-propan-2-ylsulfanylpentan-3-one
CID 54237407
4-Amino-5-cyclohexyl-2,2-difluoro-1-propan-2-ylsulfanylpentan-3-one
CID 54237408
(4S)-4-amino-1-[dihydroxy(propan-2-yl)-lambda4-sulfanyl]-6-methylheptane-2,3-dione
CID 56611335
2-Amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid
CID 57043858
(2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-lambda4-sulfanyl]-3-oxopentanal
CID 57179786
(3S)-3-amino-1-cyclohexyl-5-methylsulfanylpentan-2-one
CID 70305147
(3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one
CID 70305222
(5S)-5-amino-7-methyl-1-methylsulfanyloctane-3,4-dione
CID 88370135
(2S)-2-amino-1-cyclohexyl-4-methylsulfanylbutan-1-one
CID 139906034
2-Amino-1-(thian-4-yl)pentan-3-one
CID 142227872
2-Amino-1-(thian-4-yl)pentan-3-one;ethane
CID 142239395
2-Amino-4-methyl-1-(1-oxothian-4-yl)pentan-3-one;ethane
CID 142239612

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione?
The IUPAC name of (4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione (CID 57150230) is (4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione.
What is the SMILES notation for (4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione?
The canonical SMILES for (4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione is CC(C)S(O)(O)CC(=O)C(=O)[C@@H](N)CCC1CCCCC1.
What is the InChIKey of (4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione?
The InChIKey is POPVWRZLAHQLER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H29NO4S/c1-11(2)21(19,20)10-14(17)15(18)13(16)9-8-12-6-4-3-5-7-12/h11-13,19-20H,3-10,16H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione?
(4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione has a molecular weight of 319.47 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-λ4-sulfanyl]hexane-2,3-dione is sourced from PubChem (CID 57150230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).