ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H22N2O4S — CID 67582368

IUPACethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N)s1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-5-19-12(17)10(8-9-6-7-11(15)21-9)16-13(18)20-14(2,3)4/h6-7,10H,5,8,15H2,1-4H3,(H,16,18)/t10-/m0/s1
InChIKeyLOTGCTUPWREJDQ-JTQLQIEISA-N
MW314.41 g/mol
LogP2.33
Rot. Bonds5

About ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 67582368) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID67582368
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Nameethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N)s1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-5-19-12(17)10(8-9-6-7-11(15)21-9)16-13(18)20-14(2,3)4/h6-7,10H,5,8,15H2,1-4H3,(H,16,18)/t10-/m0/s1
InChIKeyLOTGCTUPWREJDQ-JTQLQIEISA-N
XLogP2.33
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67611970
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
ethyl 3-(2-fluoro-4,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158487425
ethyl (2S)-3-(2-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139770275
tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 123182448
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880971
tert-butyl (2S)-3-(4-amino-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056776
ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168652153
(2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67614535
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 67582368) is ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](Cc1ccc(N)s1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LOTGCTUPWREJDQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-5-19-12(17)10(8-9-6-7-11(15)21-9)16-13(18)20-14(2,3)4/h6-7,10H,5,8,15H2,1-4H3,(H,16,18)/t10-/m0/s1.
What are the key properties of ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 314.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 67582368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).