benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate

C18H21NO4S — CID 58800085

IUPACbenzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate
SMILESO=C(NC(CSc1ccccc1)[C@H](O)CO)OCc1ccccc1
InChIInChI=1S/C18H21NO4S/c20-11-17(21)16(13-24-15-9-5-2-6-10-15)19-18(22)23-12-14-7-3-1-4-8-14/h1-10,16-17,20-21H,11-13H2,(H,19,22)/t16?,17-/m1/s1
InChIKeyZEEOVZCLSBTDKP-ZYMOGRSISA-N
MW347.44 g/mol
LogP2.43
Rot. Bonds8

About benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate

benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate (PubChem CID 58800085) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate
PubChem CID58800085
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namebenzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate
SMILESO=C(NC(CSc1ccccc1)[C@H](O)CO)OCc1ccccc1
InChIInChI=1S/C18H21NO4S/c20-11-17(21)16(13-24-15-9-5-2-6-10-15)19-18(22)23-12-14-7-3-1-4-8-14/h1-10,16-17,20-21H,11-13H2,(H,19,22)/t16?,17-/m1/s1
InChIKeyZEEOVZCLSBTDKP-ZYMOGRSISA-N
XLogP2.43
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate
CID 57193424
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
benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate
CID 54273519
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 22905759
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303
benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 71433377
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate (CID 58800085) is benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate is O=C(NC(CSc1ccccc1)[C@H](O)CO)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate?
The InChIKey is ZEEOVZCLSBTDKP-ZYMOGRSISA-N. The full InChI is InChI=1S/C18H21NO4S/c20-11-17(21)16(13-24-15-9-5-2-6-10-15)19-18(22)23-12-14-7-3-1-4-8-14/h1-10,16-17,20-21H,11-13H2,(H,19,22)/t16?,17-/m1/s1.
What are the key properties of benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate?
benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate has a molecular weight of 347.44 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 58800085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).