benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate

C18H20ClNO4S — CID 169434202

IUPACbenzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate
SMILESO=C(N[C@@H](CS(=O)c1ccccc1)[C@H](O)CCl)OCc1ccccc1
InChIInChI=1S/C18H20ClNO4S/c19-11-17(21)16(13-25(23)15-9-5-2-6-10-15)20-18(22)24-12-14-7-3-1-4-8-14/h1-10,16-17,21H,11-13H2,(H,20,22)/t16-,17+,25?/m0/s1
InChIKeyKBDWMAUGPYBOBG-WAPIFTKLSA-N
MW381.88 g/mol
LogP2.69
Rot. Bonds8

About benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate

benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate (PubChem CID 169434202) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate
PubChem CID169434202
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Namebenzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate
SMILESO=C(N[C@@H](CS(=O)c1ccccc1)[C@H](O)CCl)OCc1ccccc1
InChIInChI=1S/C18H20ClNO4S/c19-11-17(21)16(13-25(23)15-9-5-2-6-10-15)20-18(22)24-12-14-7-3-1-4-8-14/h1-10,16-17,21H,11-13H2,(H,20,22)/t16-,17+,25?/m0/s1
InChIKeyKBDWMAUGPYBOBG-WAPIFTKLSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 54537768
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate
CID 57193424
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 27308455
benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate
CID 70402613

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate (CID 169434202) is benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate is O=C(N[C@@H](CS(=O)c1ccccc1)[C@H](O)CCl)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate?
The InChIKey is KBDWMAUGPYBOBG-WAPIFTKLSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c19-11-17(21)16(13-25(23)15-9-5-2-6-10-15)20-18(22)24-12-14-7-3-1-4-8-14/h1-10,16-17,21H,11-13H2,(H,20,22)/t16-,17+,25?/m0/s1.
What are the key properties of benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate?
benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate has a molecular weight of 381.88 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S)-1-(benzenesulfinyl)-4-chloro-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 169434202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).