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

C23H25NO6 — CID 11949583

IUPAC(E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C23H25NO6/c1-15(13-16(2)21(25)26)20(18-9-11-19(12-10-18)22(27)29-3)24-23(28)30-14-17-7-5-4-6-8-17/h4-13,16,20H,14H2,1-3H3,(H,24,28)(H,25,26)/b15-13+/t16-,20?/m1/s1
InChIKeyUNNZHBCIYNXXIA-OXVKMINTSA-N
MW411.45 g/mol
LogP4.11
Rot. Bonds8

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

(E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid (PubChem CID 11949583) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
PubChem CID11949583
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C23H25NO6/c1-15(13-16(2)21(25)26)20(18-9-11-19(12-10-18)22(27)29-3)24-23(28)30-14-17-7-5-4-6-8-17/h4-13,16,20H,14H2,1-3H3,(H,24,28)(H,25,26)/b15-13+/t16-,20?/m1/s1
InChIKeyUNNZHBCIYNXXIA-OXVKMINTSA-N
XLogP4.11
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
CID 5461867
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
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
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
methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459597
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate
CID 139886088
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041

Frequently Asked Questions

What is the IUPAC name of (E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The IUPAC name of (E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid (CID 11949583) is (E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid.
What is the SMILES notation for (E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The canonical SMILES for (E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The InChIKey is UNNZHBCIYNXXIA-OXVKMINTSA-N. The full InChI is InChI=1S/C23H25NO6/c1-15(13-16(2)21(25)26)20(18-9-11-19(12-10-18)22(27)29-3)24-23(28)30-14-17-7-5-4-6-8-17/h4-13,16,20H,14H2,1-3H3,(H,24,28)(H,25,26)/b15-13+/t16-,20?/m1/s1.
What are the key properties of (E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
(E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid has a molecular weight of 411.45 g/mol, XLogP of 4.11, 8 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)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid is sourced from PubChem (CID 11949583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).