benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate

C25H34BrNO4S — CID 101478134

IUPACbenzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate
SMILESCCCCCC[C@@H](Br)[C@@H](NC(=O)OCc1ccccc1)[C@H](O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C25H34BrNO4S/c1-3-4-5-9-12-22(26)24(27-25(29)31-17-20-10-7-6-8-11-20)23(28)18-32(30)21-15-13-19(2)14-16-21/h6-8,10-11,13-16,22-24,28H,3-5,9,12,17-18H2,1-2H3,(H,27,29)/t22-,23-,24-,32?/m1/s1
InChIKeyGMHNNTDPHPSGMN-RFOBOLRRSA-N
MW524.52 g/mol
LogP5.49
Rot. Bonds13

About benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate

benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate (PubChem CID 101478134) has the molecular formula C25H34BrNO4S and a molecular weight of 524.52 g/mol. Its IUPAC name is benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate
PubChem CID101478134
Molecular FormulaC25H34BrNO4S
Molecular Weight524.52 g/mol
Exact Mass523.14
IUPAC Namebenzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate
SMILESCCCCCC[C@@H](Br)[C@@H](NC(=O)OCc1ccccc1)[C@H](O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C25H34BrNO4S/c1-3-4-5-9-12-22(26)24(27-25(29)31-17-20-10-7-6-8-11-20)23(28)18-32(30)21-15-13-19(2)14-16-21/h6-8,10-11,13-16,22-24,28H,3-5,9,12,17-18H2,1-2H3,(H,27,29)/t22-,23-,24-,32?/m1/s1
InChIKeyGMHNNTDPHPSGMN-RFOBOLRRSA-N
XLogP5.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 101477331
benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate
CID 169434202
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
CID 102196542
benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
CID 14949492
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate (CID 101478134) is benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate is CCCCCC[C@@H](Br)[C@@H](NC(=O)OCc1ccccc1)[C@H](O)CS(=O)c1ccc(C)cc1.
What is the InChIKey of benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate?
The InChIKey is GMHNNTDPHPSGMN-RFOBOLRRSA-N. The full InChI is InChI=1S/C25H34BrNO4S/c1-3-4-5-9-12-22(26)24(27-25(29)31-17-20-10-7-6-8-11-20)23(28)18-32(30)21-15-13-19(2)14-16-21/h6-8,10-11,13-16,22-24,28H,3-5,9,12,17-18H2,1-2H3,(H,27,29)/t22-,23-,24-,32?/m1/s1.
What are the key properties of benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate?
benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate has a molecular weight of 524.52 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate is sourced from PubChem (CID 101478134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).