(E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid

C28H27NO6 — CID 5461867

IUPAC(E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C28H27NO6/c1-19(26(30)31)17-24(21-11-7-4-8-12-21)25(22-13-15-23(16-14-22)27(32)34-2)29-28(33)35-18-20-9-5-3-6-10-20/h3-17,19,25H,18H2,1-2H3,(H,29,33)(H,30,31)/b24-17+/t19-,25?/m1/s1
InChIKeyNWYKHAXYALUTLV-MMJYZRAJSA-N
MW473.53 g/mol
LogP5.24
Rot. Bonds9

About (E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid

(E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid (PubChem CID 5461867) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is (E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
PubChem CID5461867
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name(E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C28H27NO6/c1-19(26(30)31)17-24(21-11-7-4-8-12-21)25(22-13-15-23(16-14-22)27(32)34-2)29-28(33)35-18-20-9-5-3-6-10-20/h3-17,19,25H,18H2,1-2H3,(H,29,33)(H,30,31)/b24-17+/t19-,25?/m1/s1
InChIKeyNWYKHAXYALUTLV-MMJYZRAJSA-N
XLogP5.24
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
CID 11949583
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459563
methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459597
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate
CID 139886088
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate
CID 11949588
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279

Frequently Asked Questions

What is the IUPAC name of (E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The IUPAC name of (E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid (CID 5461867) is (E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid.
What is the SMILES notation for (E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The canonical SMILES for (E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The InChIKey is NWYKHAXYALUTLV-MMJYZRAJSA-N. The full InChI is InChI=1S/C28H27NO6/c1-19(26(30)31)17-24(21-11-7-4-8-12-21)25(22-13-15-23(16-14-22)27(32)34-2)29-28(33)35-18-20-9-5-3-6-10-20/h3-17,19,25H,18H2,1-2H3,(H,29,33)(H,30,31)/b24-17+/t19-,25?/m1/s1.
What are the key properties of (E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
(E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid has a molecular weight of 473.53 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid is sourced from PubChem (CID 5461867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).