(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide

C29H52N2O4S — CID 90112889

IUPAC(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O
InChIInChI=1S/C29H52N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-29(33)28(26(3)32)31-36(34,35)27-22-20-25(2)21-23-27/h20-23,26,28,31-32H,4-19,24H2,1-3H3,(H,30,33)/t26-,28+/m1/s1
InChIKeyBHQFAVFGYONNIN-IAPPQJPRSA-N
MW524.81 g/mol
LogP6.40
Rot. Bonds22

About (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide

(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide (PubChem CID 90112889) has the molecular formula C29H52N2O4S and a molecular weight of 524.81 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide
PubChem CID90112889
Molecular FormulaC29H52N2O4S
Molecular Weight524.81 g/mol
Exact Mass524.36
IUPAC Name(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O
InChIInChI=1S/C29H52N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-29(33)28(26(3)32)31-36(34,35)27-22-20-25(2)21-23-27/h20-23,26,28,31-32H,4-19,24H2,1-3H3,(H,30,33)/t26-,28+/m1/s1
InChIKeyBHQFAVFGYONNIN-IAPPQJPRSA-N
XLogP6.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.81
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 10861539
N~1~-cycloheptyl-N~2~-[(4-methylphenyl)sulfonyl]alaninamide
CID 2948474
N~1~-(3-ethoxypropyl)-N~2~-[(4-methylphenyl)sulfonyl]alaninamide
CID 2954872
N~2~-[(4-methylphenyl)sulfonyl]-N~1~,N~5~-dipropylglutamamide
CID 2974193
N-(2-hydroxy-1,1-dimethylethyl)-6-{[(4-methylphenyl)sulfonyl]amino}hexanamide
CID 3243196
pTosyl-NeopentylAsn-Ser-LeuVSMe
CID 11599767
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)nonanamide
CID 44270683
N-[(2S)-1-[[2-(ethylamino)-4-methylpentanoyl]amino]-6-[(4-methylphenyl)sulfonylamino]-1-oxohexan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)nonanamide
CID 44270704
N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]-2-(1-hydroxy-2-sulfanylethyl)nonanamide
CID 44270748
N-(1-Formyl-3-methyl-butyl)-3-methyl-2-(toluene-4-sulfonylamino)-butyramide
CID 44381873
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 122185771
(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-tetradecylbutanamide
CID 73671609

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide (CID 90112889) is (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide is CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide?
The InChIKey is BHQFAVFGYONNIN-IAPPQJPRSA-N. The full InChI is InChI=1S/C29H52N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-29(33)28(26(3)32)31-36(34,35)27-22-20-25(2)21-23-27/h20-23,26,28,31-32H,4-19,24H2,1-3H3,(H,30,33)/t26-,28+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide?
(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide has a molecular weight of 524.81 g/mol, XLogP of 6.40, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-octadecylbutanamide is sourced from PubChem (CID 90112889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).