ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate

C14H21NO5S — CID 102314551

IUPACethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1cccs1
InChIInChI=1S/C14H21NO5S/c1-5-19-12(17)10(11(16)9-7-6-8-21-9)15-13(18)20-14(2,3)4/h6-8,10-11,16H,5H2,1-4H3,(H,15,18)/t10-,11-/m0/s1
InChIKeyPGOJYFAZAOYDPB-QWRGUYRKSA-N
MW315.39 g/mol
LogP2.24
Rot. Bonds5

About ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate

ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate (PubChem CID 102314551) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
PubChem CID102314551
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Nameethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1cccs1
InChIInChI=1S/C14H21NO5S/c1-5-19-12(17)10(11(16)9-7-6-8-21-9)15-13(18)20-14(2,3)4/h6-8,10-11,16H,5H2,1-4H3,(H,15,18)/t10-,11-/m0/s1
InChIKeyPGOJYFAZAOYDPB-QWRGUYRKSA-N
XLogP2.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate with MolForge

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Related Compounds

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-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
CID 75586810
ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 100995159
ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102261237
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
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
ethyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18940453
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
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,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate (CID 102314551) is ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate is CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1cccs1.
What is the InChIKey of ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is PGOJYFAZAOYDPB-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-5-19-12(17)10(11(16)9-7-6-8-21-9)15-13(18)20-14(2,3)4/h6-8,10-11,16H,5H2,1-4H3,(H,15,18)/t10-,11-/m0/s1.
What are the key properties of ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate?
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 315.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 102314551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).