ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate

C27H37NO7S — CID 126684518

IUPACethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](CCOS(C)(=O)=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H37NO7S/c1-6-33-25(29)23(16-17-34-36(5,31)32)19-24(28-26(30)35-27(2,3)4)18-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h7-15,23-24H,6,16-19H2,1-5H3,(H,28,30)/t23-,24-/m1/s1
InChIKeyCHLLQSNCWROJPA-DNQXCXABSA-N
MW519.66 g/mol
LogP4.73
Rot. Bonds12

About ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate

ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate (PubChem CID 126684518) has the molecular formula C27H37NO7S and a molecular weight of 519.66 g/mol. Its IUPAC name is ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate
PubChem CID126684518
Molecular FormulaC27H37NO7S
Molecular Weight519.66 g/mol
Exact Mass519.23
IUPAC Nameethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@H](CCOS(C)(=O)=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H37NO7S/c1-6-33-25(29)23(16-17-34-36(5,31)32)19-24(28-26(30)35-27(2,3)4)18-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h7-15,23-24H,6,16-19H2,1-5H3,(H,28,30)/t23-,24-/m1/s1
InChIKeyCHLLQSNCWROJPA-DNQXCXABSA-N
XLogP4.73
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate with MolForge

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Related Compounds

[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 58027482
ethyl 2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 142205294
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate
CID 123439952
methyl 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586988
[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 87254274
methyl (2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 160586987
S-methyl (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanethioate
CID 144755445
ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate
CID 118952215
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate (CID 126684518) is ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate is CCOC(=O)[C@H](CCOS(C)(=O)=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate?
The InChIKey is CHLLQSNCWROJPA-DNQXCXABSA-N. The full InChI is InChI=1S/C27H37NO7S/c1-6-33-25(29)23(16-17-34-36(5,31)32)19-24(28-26(30)35-27(2,3)4)18-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h7-15,23-24H,6,16-19H2,1-5H3,(H,28,30)/t23-,24-/m1/s1.
What are the key properties of ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate?
ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate has a molecular weight of 519.66 g/mol, XLogP of 4.73, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 126684518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).