ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate

C22H40N2O8 — CID 15468522

IUPACethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)N(CCN([C@@H](C)C(=O)OCC)[C@@H](C)C(=O)OCC)[C@H](C)C(=O)OCC
InChIInChI=1S/C22H40N2O8/c1-9-29-19(25)15(5)23(16(6)20(26)30-10-2)13-14-24(17(7)21(27)31-11-3)18(8)22(28)32-12-4/h15-18H,9-14H2,1-8H3/t15-,16-,17+,18+
InChIKeyYSTRAGJVMVUEBF-BALXVJCKSA-N
MW460.57 g/mol
LogP1.40
Rot. Bonds15

About ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate

ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate (PubChem CID 15468522) has the molecular formula C22H40N2O8 and a molecular weight of 460.57 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate
PubChem CID15468522
Molecular FormulaC22H40N2O8
Molecular Weight460.57 g/mol
Exact Mass460.28
IUPAC Nameethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)N(CCN([C@@H](C)C(=O)OCC)[C@@H](C)C(=O)OCC)[C@H](C)C(=O)OCC
InChIInChI=1S/C22H40N2O8/c1-9-29-19(25)15(5)23(16(6)20(26)30-10-2)13-14-24(17(7)21(27)31-11-3)18(8)22(28)32-12-4/h15-18H,9-14H2,1-8H3/t15-,16-,17+,18+
InChIKeyYSTRAGJVMVUEBF-BALXVJCKSA-N
XLogP1.40
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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CID 134323297
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CID 168971565
ethyl 2-[5-hydroxypentyl(methyl)amino]propanoate
CID 103768211
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CID 174876844
ethyl 2-[acetyl(acetyloxy)amino]propanoate
CID 23161671
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CID 139554815
ethyl 2-[(2-hydroxy-2-methylpropyl)-methylamino]propanoate
CID 79386594
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
ethyl (2R)-2-bromopropanoate
CID 7003709

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate (CID 15468522) is ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate is CCOC(=O)[C@@H](C)N(CCN([C@@H](C)C(=O)OCC)[C@@H](C)C(=O)OCC)[C@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate?
The InChIKey is YSTRAGJVMVUEBF-BALXVJCKSA-N. The full InChI is InChI=1S/C22H40N2O8/c1-9-29-19(25)15(5)23(16(6)20(26)30-10-2)13-14-24(17(7)21(27)31-11-3)18(8)22(28)32-12-4/h15-18H,9-14H2,1-8H3/t15-,16-,17+,18+.
What are the key properties of ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate?
ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate has a molecular weight of 460.57 g/mol, XLogP of 1.40, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate is sourced from PubChem (CID 15468522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).