ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate

C17H26N2O5S — CID 70478633

IUPACethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@H](Cc1ccsc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O5S/c1-6-23-15(21)11(2)18-14(20)13(9-12-7-8-25-10-12)19-16(22)24-17(3,4)5/h7-8,10-11,13H,6,9H2,1-5H3,(H,18,20)(H,19,22)/t11-,13-/m0/s1
InChIKeyRWMFESWBWJLPAC-AAEUAGOBSA-N
MW370.47 g/mol
LogP2.25
Rot. Bonds7

About ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate

ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate (PubChem CID 70478633) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate
PubChem CID70478633
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Nameethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@H](Cc1ccsc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O5S/c1-6-23-15(21)11(2)18-14(20)13(9-12-7-8-25-10-12)19-16(22)24-17(3,4)5/h7-8,10-11,13H,6,9H2,1-5H3,(H,18,20)(H,19,22)/t11-,13-/m0/s1
InChIKeyRWMFESWBWJLPAC-AAEUAGOBSA-N
XLogP2.25
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate (CID 70478633) is ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)[C@H](Cc1ccsc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate?
The InChIKey is RWMFESWBWJLPAC-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-6-23-15(21)11(2)18-14(20)13(9-12-7-8-25-10-12)19-16(22)24-17(3,4)5/h7-8,10-11,13H,6,9H2,1-5H3,(H,18,20)(H,19,22)/t11-,13-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate?
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate has a molecular weight of 370.47 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoyl]amino]propanoate is sourced from PubChem (CID 70478633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).