ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

C30H39NO7 — CID 162156806

IUPACethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCCOCC(=O)CC(=O)Cc1cccc(CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C(=O)OCC)c1
InChIInChI=1S/C30H39NO7/c1-6-36-21-26(33)19-25(32)17-23-14-11-15-24(16-23)20-31(29(35)38-30(3,4)5)27(28(34)37-7-2)18-22-12-9-8-10-13-22/h8-16,27H,6-7,17-21H2,1-5H3/t27-/m0/s1
InChIKeyZLXYRHAVXQYJQO-MHZLTWQESA-N
MW525.64 g/mol
LogP4.71
Rot. Bonds14

About ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (PubChem CID 162156806) has the molecular formula C30H39NO7 and a molecular weight of 525.64 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
PubChem CID162156806
Molecular FormulaC30H39NO7
Molecular Weight525.64 g/mol
Exact Mass525.27
IUPAC Nameethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCCOCC(=O)CC(=O)Cc1cccc(CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C(=O)OCC)c1
InChIInChI=1S/C30H39NO7/c1-6-36-21-26(33)19-25(32)17-23-14-11-15-24(16-23)20-31(29(35)38-30(3,4)5)27(28(34)37-7-2)18-22-12-9-8-10-13-22/h8-16,27H,6-7,17-21H2,1-5H3/t27-/m0/s1
InChIKeyZLXYRHAVXQYJQO-MHZLTWQESA-N
XLogP4.71
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[3-(10-ethoxy-2,9-dioxodecyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 123732204
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
(2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598428
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
N-tert-butyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133147087
benzyl (2R)-2-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 57276308
2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132614435
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
(2R)-N-butyl-2-[(3-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 100598179
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate
CID 57341722
2-[[2-(3-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132611964

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (CID 162156806) is ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is CCOCC(=O)CC(=O)Cc1cccc(CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C(=O)OCC)c1.
What is the InChIKey of ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The InChIKey is ZLXYRHAVXQYJQO-MHZLTWQESA-N. The full InChI is InChI=1S/C30H39NO7/c1-6-36-21-26(33)19-25(32)17-23-14-11-15-24(16-23)20-31(29(35)38-30(3,4)5)27(28(34)37-7-2)18-22-12-9-8-10-13-22/h8-16,27H,6-7,17-21H2,1-5H3/t27-/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate has a molecular weight of 525.64 g/mol, XLogP of 4.71, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3-(5-ethoxy-2,4-dioxopentyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 162156806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).