ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate

C24H27NO6 — CID 45139928

IUPACethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate
SMILESCCOC(=O)/C=C/CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO6/c1-2-29-22(26)15-9-10-16-30-23(27)21(17-19-11-5-3-6-12-19)25-24(28)31-18-20-13-7-4-8-14-20/h3-9,11-15,21H,2,10,16-18H2,1H3,(H,25,28)/b15-9+/t21-/m0/s1
InChIKeyRSDGGFCUZASAMY-NMQRCDEWSA-N
MW425.48 g/mol
LogP3.58
Rot. Bonds11

About ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate

ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate (PubChem CID 45139928) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate
PubChem CID45139928
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Nameethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate
SMILESCCOC(=O)/C=C/CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO6/c1-2-29-22(26)15-9-10-16-30-23(27)21(17-19-11-5-3-6-12-19)25-24(28)31-18-20-13-7-4-8-14-20/h3-9,11-15,21H,2,10,16-18H2,1H3,(H,25,28)/b15-9+/t21-/m0/s1
InChIKeyRSDGGFCUZASAMY-NMQRCDEWSA-N
XLogP3.58
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate?
The IUPAC name of ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate (CID 45139928) is ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate?
The canonical SMILES for ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate is CCOC(=O)/C=C/CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate?
The InChIKey is RSDGGFCUZASAMY-NMQRCDEWSA-N. The full InChI is InChI=1S/C24H27NO6/c1-2-29-22(26)15-9-10-16-30-23(27)21(17-19-11-5-3-6-12-19)25-24(28)31-18-20-13-7-4-8-14-20/h3-9,11-15,21H,2,10,16-18H2,1H3,(H,25,28)/b15-9+/t21-/m0/s1.
What are the key properties of ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate?
ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate has a molecular weight of 425.48 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxypent-2-enoate is sourced from PubChem (CID 45139928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).