(2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid

C30H34N2O6 — CID 67388617

IUPAC(2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(N[C@@H](Cc1ccc(C)c(C)c1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C30H34N2O6/c1-4-37-29(35)27(19-23-11-7-5-8-12-23)32(30(36)38-20-24-13-9-6-10-14-24)31-26(28(33)34)18-25-16-15-21(2)22(3)17-25/h5-17,26-27,31H,4,18-20H2,1-3H3,(H,33,34)/t26-,27-/m0/s1
InChIKeyURJYQFYWBPWQBG-SVBPBHIXSA-N
MW518.61 g/mol
LogP4.62
Rot. Bonds12

About (2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid

(2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid (PubChem CID 67388617) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid
PubChem CID67388617
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Name(2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(N[C@@H](Cc1ccc(C)c(C)c1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C30H34N2O6/c1-4-37-29(35)27(19-23-11-7-5-8-12-23)32(30(36)38-20-24-13-9-6-10-14-24)31-26(28(33)34)18-25-16-15-21(2)22(3)17-25/h5-17,26-27,31H,4,18-20H2,1-3H3,(H,33,34)/t26-,27-/m0/s1
InChIKeyURJYQFYWBPWQBG-SVBPBHIXSA-N
XLogP4.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid
CID 67389113
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
(2S)-3-(4-butylphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid
CID 67388326
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 143560120
ethyl 3-phenyl-2-[(2-thiophen-3-ylacetyl)amino]propanoate
CID 110183706
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
benzyl N-ethyl-N-propylcarbamate
CID 126656974
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane
CID 159508559

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid?
The IUPAC name of (2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid (CID 67388617) is (2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid is CCOC(=O)[C@H](Cc1ccccc1)N(N[C@@H](Cc1ccc(C)c(C)c1)C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid?
The InChIKey is URJYQFYWBPWQBG-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-4-37-29(35)27(19-23-11-7-5-8-12-23)32(30(36)38-20-24-13-9-6-10-14-24)31-26(28(33)34)18-25-16-15-21(2)22(3)17-25/h5-17,26-27,31H,4,18-20H2,1-3H3,(H,33,34)/t26-,27-/m0/s1.
What are the key properties of (2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid?
(2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid has a molecular weight of 518.61 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dimethylphenyl)-2-[2-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxycarbonylhydrazinyl]propanoic acid is sourced from PubChem (CID 67388617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).