(2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal

C14H27NO4S — CID 57179786

IUPAC(2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal
SMILESCC(C)S(O)(O)[C@@H](C=O)C(=O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C14H27NO4S/c1-10(2)20(18,19)13(9-16)14(17)12(15)8-11-6-4-3-5-7-11/h9-13,18-19H,3-8,15H2,1-2H3/t12-,13-/m0/s1
InChIKeyPVJAAVFNAYBLPD-STQMWFEESA-N
MW305.44 g/mol
LogP2.58
Rot. Bonds7

About (2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal

(2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal (PubChem CID 57179786) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is (2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal.

Molecular Properties

Compound Name(2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal
PubChem CID57179786
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name(2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal
SMILESCC(C)S(O)(O)[C@@H](C=O)C(=O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C14H27NO4S/c1-10(2)20(18,19)13(9-16)14(17)12(15)8-11-6-4-3-5-7-11/h9-13,18-19H,3-8,15H2,1-2H3/t12-,13-/m0/s1
InChIKeyPVJAAVFNAYBLPD-STQMWFEESA-N
XLogP2.58
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal?
The IUPAC name of (2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal (CID 57179786) is (2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal.
What is the SMILES notation for (2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal?
The canonical SMILES for (2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal is CC(C)S(O)(O)[C@@H](C=O)C(=O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal?
The InChIKey is PVJAAVFNAYBLPD-STQMWFEESA-N. The full InChI is InChI=1S/C14H27NO4S/c1-10(2)20(18,19)13(9-16)14(17)12(15)8-11-6-4-3-5-7-11/h9-13,18-19H,3-8,15H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal?
(2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal has a molecular weight of 305.44 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-5-cyclohexyl-2-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-oxopentanal is sourced from PubChem (CID 57179786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).