methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate

C25H25NO3 — CID 11740922

IUPACmethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
SMILESCOC(=O)C(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H25NO3/c1-19(21-14-8-4-9-15-21)26(18-20-12-6-3-7-13-20)23(24(27)25(28)29-2)22-16-10-5-11-17-22/h3-17,19,23H,18H2,1-2H3/t19-,23-/m1/s1
InChIKeyDMDWWAKGQVFJIU-AUSIDOKSSA-N
MW387.48 g/mol
LogP4.73
Rot. Bonds8

About methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate

methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate (PubChem CID 11740922) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
PubChem CID11740922
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Namemethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
SMILESCOC(=O)C(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C25H25NO3/c1-19(21-14-8-4-9-15-21)26(18-20-12-6-3-7-13-20)23(24(27)25(28)29-2)22-16-10-5-11-17-22/h3-17,19,23H,18H2,1-2H3/t19-,23-/m1/s1
InChIKeyDMDWWAKGQVFJIU-AUSIDOKSSA-N
XLogP4.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 10023243
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate
CID 54257950
methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate
CID 135014285
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331
(E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid
CID 72949507
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]propanal
CID 101191721
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
(Z,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-1-hydroxy-1-methoxybut-1-ene-2-diazonium
CID 11290671

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate (CID 11740922) is methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate is COC(=O)C(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate?
The InChIKey is DMDWWAKGQVFJIU-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H25NO3/c1-19(21-14-8-4-9-15-21)26(18-20-12-6-3-7-13-20)23(24(27)25(28)29-2)22-16-10-5-11-17-22/h3-17,19,23H,18H2,1-2H3/t19-,23-/m1/s1.
What are the key properties of methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate?
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate has a molecular weight of 387.48 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate is sourced from PubChem (CID 11740922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).