diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate

C23H31N3O7 — CID 127046135

IUPACdiethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)/C=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C23H31N3O7/c1-4-32-21(29)14-12-18(23(31)33-5-2)26-22(30)16(3)25-20(28)15-24-19(27)13-11-17-9-7-6-8-10-17/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)/b13-11+/t16-,18+/m0/s1
InChIKeyUUHOBRHNNDIBOJ-LGNMEBTLSA-N
MW461.52 g/mol
LogP0.71
Rot. Bonds13

About diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate

diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate (PubChem CID 127046135) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate
PubChem CID127046135
Molecular FormulaC23H31N3O7
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Namediethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)/C=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C23H31N3O7/c1-4-32-21(29)14-12-18(23(31)33-5-2)26-22(30)16(3)25-20(28)15-24-19(27)13-11-17-9-7-6-8-10-17/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)/b13-11+/t16-,18+/m0/s1
InChIKeyUUHOBRHNNDIBOJ-LGNMEBTLSA-N
XLogP0.71
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate?
The IUPAC name of diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate (CID 127046135) is diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate is CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)/C=C/c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate?
The InChIKey is UUHOBRHNNDIBOJ-LGNMEBTLSA-N. The full InChI is InChI=1S/C23H31N3O7/c1-4-32-21(29)14-12-18(23(31)33-5-2)26-22(30)16(3)25-20(28)15-24-19(27)13-11-17-9-7-6-8-10-17/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)/b13-11+/t16-,18+/m0/s1.
What are the key properties of diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate?
diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate has a molecular weight of 461.52 g/mol, XLogP of 0.71, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate is sourced from PubChem (CID 127046135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).