benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate

C24H25NO3S2 — CID 57193424

IUPACbenzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate
SMILESO=C(N[C@H](CSc1ccccc1)C(O)CSc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H25NO3S2/c26-23(18-30-21-14-8-3-9-15-21)22(17-29-20-12-6-2-7-13-20)25-24(27)28-16-19-10-4-1-5-11-19/h1-15,22-23,26H,16-18H2,(H,25,27)/t22-,23?/m1/s1
InChIKeyTWKMAQOKJLXLNU-WTQRLHSKSA-N
MW439.60 g/mol
LogP5.23
Rot. Bonds10

About benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate

benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate (PubChem CID 57193424) has the molecular formula C24H25NO3S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate
PubChem CID57193424
Molecular FormulaC24H25NO3S2
Molecular Weight439.60 g/mol
Exact Mass439.13
IUPAC Namebenzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate
SMILESO=C(N[C@H](CSc1ccccc1)C(O)CSc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H25NO3S2/c26-23(18-30-21-14-8-3-9-15-21)22(17-29-20-12-6-2-7-13-20)25-24(27)28-16-19-10-4-1-5-11-19/h1-15,22-23,26H,16-18H2,(H,25,27)/t22-,23?/m1/s1
InChIKeyTWKMAQOKJLXLNU-WTQRLHSKSA-N
XLogP5.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate
CID 58800085
benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate
CID 125377098
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate
CID 100973313
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate (CID 57193424) is benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate is O=C(N[C@H](CSc1ccccc1)C(O)CSc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate?
The InChIKey is TWKMAQOKJLXLNU-WTQRLHSKSA-N. The full InChI is InChI=1S/C24H25NO3S2/c26-23(18-30-21-14-8-3-9-15-21)22(17-29-20-12-6-2-7-13-20)25-24(27)28-16-19-10-4-1-5-11-19/h1-15,22-23,26H,16-18H2,(H,25,27)/t22-,23?/m1/s1.
What are the key properties of benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate?
benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate has a molecular weight of 439.60 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate is sourced from PubChem (CID 57193424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).