methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H23NO5S — CID 10871564

IUPACmethylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCSCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5S/c1-16(2,3)22-15(20)17-13(14(19)21-10-23-4)9-11-5-7-12(18)8-6-11/h5-8,13,18H,9-10H2,1-4H3,(H,17,20)/t13-/m0/s1
InChIKeyTUMJZCMNUAKQRD-ZDUSSCGKSA-N
MW341.43 g/mol
LogP2.69
Rot. Bonds6

About methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10871564) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10871564
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namemethylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCSCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5S/c1-16(2,3)22-15(20)17-13(14(19)21-10-23-4)9-11-5-7-12(18)8-6-11/h5-8,13,18H,9-10H2,1-4H3,(H,17,20)/t13-/m0/s1
InChIKeyTUMJZCMNUAKQRD-ZDUSSCGKSA-N
XLogP2.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
CID 58877390
(4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate
CID 78033762
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175852016
2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126673261
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 7224759
benzhydryl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560579
tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate
CID 71159599
dicyclopropylmethyl (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71146931
methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate
CID 100959148
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10871564) is methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CSCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is TUMJZCMNUAKQRD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-16(2,3)22-15(20)17-13(14(19)21-10-23-4)9-11-5-7-12(18)8-6-11/h5-8,13,18H,9-10H2,1-4H3,(H,17,20)/t13-/m0/s1.
What are the key properties of methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 341.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10871564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).