ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate

C13H19NO4S — CID 10924124

IUPACethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](CO)[C@H](O)c1ccc(SC)cc1
InChIInChI=1S/C13H19NO4S/c1-3-18-13(17)14-11(8-15)12(16)9-4-6-10(19-2)7-5-9/h4-7,11-12,15-16H,3,8H2,1-2H3,(H,14,17)/t11-,12-/m1/s1
InChIKeyRJRHNVFCBUEIBX-VXGBXAGGSA-N
MW285.37 g/mol
LogP1.55
Rot. Bonds6

About ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate

ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate (PubChem CID 10924124) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate
PubChem CID10924124
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Nameethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](CO)[C@H](O)c1ccc(SC)cc1
InChIInChI=1S/C13H19NO4S/c1-3-18-13(17)14-11(8-15)12(16)9-4-6-10(19-2)7-5-9/h4-7,11-12,15-16H,3,8H2,1-2H3,(H,14,17)/t11-,12-/m1/s1
InChIKeyRJRHNVFCBUEIBX-VXGBXAGGSA-N
XLogP1.55
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide
CID 11278979
tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate
CID 83935952
N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide
CID 18651238
2-hydroxyethyl N-[1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 79346209
ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate
CID 43186439
(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
CID 11301148
N-[(1S,2R)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411974
N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411973
N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide
CID 11735943
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
(2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide
CID 163703815
[(1S,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]azanium
CID 25272386

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate?
The IUPAC name of ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate (CID 10924124) is ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate is CCOC(=O)N[C@H](CO)[C@H](O)c1ccc(SC)cc1.
What is the InChIKey of ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate?
The InChIKey is RJRHNVFCBUEIBX-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-18-13(17)14-11(8-15)12(16)9-4-6-10(19-2)7-5-9/h4-7,11-12,15-16H,3,8H2,1-2H3,(H,14,17)/t11-,12-/m1/s1.
What are the key properties of ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate?
ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate has a molecular weight of 285.37 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 10924124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).