ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate

C31H36N2O5 — CID 68990742

IUPACethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@@](C(=O)[C@H](C)N)(c1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H36N2O5/c1-6-37-28(35)31(27(34)22(2)32,26-19-17-25(18-20-26)24-15-11-8-12-16-24)33(29(36)38-30(3,4)5)21-23-13-9-7-10-14-23/h7-20,22H,6,21,32H2,1-5H3/t22-,31-/m0/s1
InChIKeyHWAFCIJRBRDUDE-UGDMGKLASA-N
MW516.64 g/mol
LogP5.47
Rot. Bonds9

About ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate

ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate (PubChem CID 68990742) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate
PubChem CID68990742
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Nameethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate
SMILESCCOC(=O)[C@@](C(=O)[C@H](C)N)(c1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H36N2O5/c1-6-37-28(35)31(27(34)22(2)32,26-19-17-25(18-20-26)24-15-11-8-12-16-24)33(29(36)38-30(3,4)5)21-23-13-9-7-10-14-23/h7-20,22H,6,21,32H2,1-5H3/t22-,31-/m0/s1
InChIKeyHWAFCIJRBRDUDE-UGDMGKLASA-N
XLogP5.47
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate
CID 102590683
tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
CID 162549928
4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate
CID 175113864
ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
CID 134969933
tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride
CID 158654393
ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 122371939
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
diethyl 2-methyl-2-[(4-phenylphenyl)methoxy]propanedioate
CID 67230867
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
CID 102464629

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate?
The IUPAC name of ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate (CID 68990742) is ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate.
What is the SMILES notation for ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate?
The canonical SMILES for ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate is CCOC(=O)[C@@](C(=O)[C@H](C)N)(c1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate?
The InChIKey is HWAFCIJRBRDUDE-UGDMGKLASA-N. The full InChI is InChI=1S/C31H36N2O5/c1-6-37-28(35)31(27(34)22(2)32,26-19-17-25(18-20-26)24-15-11-8-12-16-24)33(29(36)38-30(3,4)5)21-23-13-9-7-10-14-23/h7-20,22H,6,21,32H2,1-5H3/t22-,31-/m0/s1.
What are the key properties of ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate?
ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate has a molecular weight of 516.64 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-amino-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 68990742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).