(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide

C32H52N2O4S — CID 90111792

IUPAC(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](C)O
InChIInChI=1S/C32H52N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-33-32(36)31(27(2)35)34-39(37,38)30-24-23-28-21-18-19-22-29(28)26-30/h18-19,21-24,26-27,31,34-35H,3-17,20,25H2,1-2H3,(H,33,36)/t27-,31+/m1/s1
InChIKeyAEIPTCYERZVRKB-JOMNFKBKSA-N
MW560.85 g/mol
LogP7.25
Rot. Bonds22

About (2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide

(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide (PubChem CID 90111792) has the molecular formula C32H52N2O4S and a molecular weight of 560.85 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide
PubChem CID90111792
Molecular FormulaC32H52N2O4S
Molecular Weight560.85 g/mol
Exact Mass560.36
IUPAC Name(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](C)O
InChIInChI=1S/C32H52N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-33-32(36)31(27(2)35)34-39(37,38)30-24-23-28-21-18-19-22-29(28)26-30/h18-19,21-24,26-27,31,34-35H,3-17,20,25H2,1-2H3,(H,33,36)/t27-,31+/m1/s1
InChIKeyAEIPTCYERZVRKB-JOMNFKBKSA-N
XLogP7.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.85
LogP ≤ 57.25
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

S-(R*,R*)]-4-[Aminoiminomethyl)amino]-N-[[1-[3-hydroxy-2-[(2-naphthalenylsulfonyl)amino]-1-oxopropyl]-2-pyrrolidinyl] methyl]butanamide
CID 444602
N-(2-naphthalenesulfonyl)-L-valyl-L-leucinal
CID 10883981
1-Carbamimidoyl-piperidine-4-carboxylic acid {(S)-1-[(S)-3-hydroxy-2-(naphthalene-2-sulfonylamino)-propionyl]-pyrrolidin-2-ylmethyl}-amide
CID 44358305
6-Guanidino-hexanoic acid {(S)-1-[(S)-3-hydroxy-2-(naphthalene-2-sulfonylamino)-propionyl]-pyrrolidin-2-ylmethyl}-amide
CID 44358364
5-Guanidino-pentanoic acid {(S)-1-[(S)-3-hydroxy-2-(naphthalene-2-sulfonylamino)-propionyl]-pyrrolidin-2-ylmethyl}-amide
CID 44358365
naphth-2-ylsulfonyl-D-N(isoamyl)Ser(tBu)-NHOH
CID 57394730
(2R)-N,3-dihydroxy-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]butanamide
CID 57394731
(2R)-N,3-dihydroxy-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]propanamide
CID 57398273
(2S,4S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]-4-methylpiperidine-2-carboxamide
CID 44358162
(3S)-1-carbamimidoyl-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide
CID 44358341
N-(1-Formyl-3-methyl-butyl)-3-methyl-2-(naphthalene-2-sulfonylamino)-butyramide
CID 44381691
(3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide
CID 71461597

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide?
The IUPAC name of (2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide (CID 90111792) is (2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide is CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide?
The InChIKey is AEIPTCYERZVRKB-JOMNFKBKSA-N. The full InChI is InChI=1S/C32H52N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-33-32(36)31(27(2)35)34-39(37,38)30-24-23-28-21-18-19-22-29(28)26-30/h18-19,21-24,26-27,31,34-35H,3-17,20,25H2,1-2H3,(H,33,36)/t27-,31+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide?
(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide has a molecular weight of 560.85 g/mol, XLogP of 7.25, 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-(naphthalen-2-ylsulfonylamino)-N-octadecylbutanamide is sourced from PubChem (CID 90111792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).