(2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide

C19H31NO2S — CID 101089539

IUPAC(2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide
SMILESCCCCC[C@H](O)[C@H](CSc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C19H31NO2S/c1-5-6-8-13-17(21)16(18(22)20-19(2,3)4)14-23-15-11-9-7-10-12-15/h7,9-12,16-17,21H,5-6,8,13-14H2,1-4H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyXYEOEANFONTOJQ-IRXDYDNUSA-N
MW337.53 g/mol
LogP4.25
Rot. Bonds9

About (2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide

(2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide (PubChem CID 101089539) has the molecular formula C19H31NO2S and a molecular weight of 337.53 g/mol. Its IUPAC name is (2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide.

Molecular Properties

Compound Name(2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide
PubChem CID101089539
Molecular FormulaC19H31NO2S
Molecular Weight337.53 g/mol
Exact Mass337.21
IUPAC Name(2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide
SMILESCCCCC[C@H](O)[C@H](CSc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C19H31NO2S/c1-5-6-8-13-17(21)16(18(22)20-19(2,3)4)14-23-15-11-9-7-10-12-15/h7,9-12,16-17,21H,5-6,8,13-14H2,1-4H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyXYEOEANFONTOJQ-IRXDYDNUSA-N
XLogP4.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(2-benzylsulfanylethyl)-3-hydroxy-3-[(1R,2R)-2-methylcyclobutyl]propanamide
CID 173708847
N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide
CID 10664707
(2R,3R)-N-tert-butyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide
CID 10807335
4-[(3-Hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid
CID 11842915
4-[[4-[(3-Hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11843070
Methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate
CID 11843229
N-(5-amino-2-methyl-5-oxopentan-2-yl)-3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843230
N-[5-[(5-amino-2-methyl-5-oxopentan-2-yl)amino]-2-methyl-5-oxopentan-2-yl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843356
N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843357
(2S,3S)-N-tert-butyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide
CID 101089526
(2R,3R)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide
CID 101089538
(2S,3R)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide
CID 101089541

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide?
The IUPAC name of (2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide (CID 101089539) is (2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide.
What is the SMILES notation for (2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide?
The canonical SMILES for (2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide is CCCCC[C@H](O)[C@H](CSc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of (2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide?
The InChIKey is XYEOEANFONTOJQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H31NO2S/c1-5-6-8-13-17(21)16(18(22)20-19(2,3)4)14-23-15-11-9-7-10-12-15/h7,9-12,16-17,21H,5-6,8,13-14H2,1-4H3,(H,20,22)/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide?
(2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide has a molecular weight of 337.53 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide is sourced from PubChem (CID 101089539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).