ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

C15H27N3O6 — CID 73427520

IUPACethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O6/c1-7-23-13(21)10(3)17-11(19)8-16-12(20)9(2)18-14(22)24-15(4,5)6/h9-10H,7-8H2,1-6H3,(H,16,20)(H,17,19)(H,18,22)/t9-,10-/m0/s1
InChIKeyHPIMPZXLIPGFLC-UWVGGRQHSA-N
MW345.40 g/mol
LogP0.08
Rot. Bonds7

About ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate

ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (PubChem CID 73427520) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
PubChem CID73427520
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Nameethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O6/c1-7-23-13(21)10(3)17-11(19)8-16-12(20)9(2)18-14(22)24-15(4,5)6/h9-10H,7-8H2,1-6H3,(H,16,20)(H,17,19)(H,18,22)/t9-,10-/m0/s1
InChIKeyHPIMPZXLIPGFLC-UWVGGRQHSA-N
XLogP0.08
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate (CID 73427520) is ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?
The InChIKey is HPIMPZXLIPGFLC-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-7-23-13(21)10(3)17-11(19)8-16-12(20)9(2)18-14(22)24-15(4,5)6/h9-10H,7-8H2,1-6H3,(H,16,20)(H,17,19)(H,18,22)/t9-,10-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate?
ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate has a molecular weight of 345.40 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 73427520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).