ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H25NO6 — CID 102261237

IUPACethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1ccccc1OC
InChIInChI=1S/C17H25NO6/c1-6-23-15(20)13(18-16(21)24-17(2,3)4)14(19)11-9-7-8-10-12(11)22-5/h7-10,13-14,19H,6H2,1-5H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyJQNOPWILYQQRGW-KBPBESRZSA-N
MW339.39 g/mol
LogP2.18
Rot. Bonds6

About ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102261237) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID102261237
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Nameethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1ccccc1OC
InChIInChI=1S/C17H25NO6/c1-6-23-15(20)13(18-16(21)24-17(2,3)4)14(19)11-9-7-8-10-12(11)22-5/h7-10,13-14,19H,6H2,1-5H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyJQNOPWILYQQRGW-KBPBESRZSA-N
XLogP2.18
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 100995159
(2R,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176473
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 102314551
ethyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 126836049
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449408
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449410
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807
ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146286748
(2S,3S)-2-hydroxy-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762358
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102261237) is ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1ccccc1OC.
What is the InChIKey of ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JQNOPWILYQQRGW-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25NO6/c1-6-23-15(20)13(18-16(21)24-17(2,3)4)14(19)11-9-7-8-10-12(11)22-5/h7-10,13-14,19H,6H2,1-5H3,(H,18,21)/t13-,14-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 339.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102261237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).