(E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid

C27H25NO7 — CID 102068214

IUPAC(E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid
SMILESCOc1cc(OC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)ccc1/C=C/C(=O)O
InChIInChI=1S/C27H25NO7/c1-33-24-17-22(14-12-21(24)13-15-25(29)30)35-26(31)23(16-19-8-4-2-5-9-19)28-27(32)34-18-20-10-6-3-7-11-20/h2-15,17,23H,16,18H2,1H3,(H,28,32)(H,29,30)/b15-13+/t23-/m0/s1
InChIKeyBZMSLZMZMFOMCU-JLQMKUNGSA-N
MW475.50 g/mol
LogP4.24
Rot. Bonds10

About (E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid

(E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 102068214) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is (E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid
PubChem CID102068214
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name(E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid
SMILESCOc1cc(OC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)ccc1/C=C/C(=O)O
InChIInChI=1S/C27H25NO7/c1-33-24-17-22(14-12-21(24)13-15-25(29)30)35-26(31)23(16-19-8-4-2-5-9-19)28-27(32)34-18-20-10-6-3-7-11-20/h2-15,17,23H,16,18H2,1H3,(H,28,32)(H,29,30)/b15-13+/t23-/m0/s1
InChIKeyBZMSLZMZMFOMCU-JLQMKUNGSA-N
XLogP4.24
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534632
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 55935826
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135082555
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid (CID 102068214) is (E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid is COc1cc(OC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is BZMSLZMZMFOMCU-JLQMKUNGSA-N. The full InChI is InChI=1S/C27H25NO7/c1-33-24-17-22(14-12-21(24)13-15-25(29)30)35-26(31)23(16-19-8-4-2-5-9-19)28-27(32)34-18-20-10-6-3-7-11-20/h2-15,17,23H,16,18H2,1H3,(H,28,32)(H,29,30)/b15-13+/t23-/m0/s1.
What are the key properties of (E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid?
(E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 475.50 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methoxy-4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 102068214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).