methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate

C25H26N2O3 — CID 70820124

IUPACmethyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate
SMILESCOC(=O)C(CN(c1ccccc1)c1ccccc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C25H26N2O3/c1-30-25(29)23(26-24(28)18-17-20-11-5-2-6-12-20)19-27(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,23H,17-19H2,1H3,(H,26,28)
InChIKeyLGVUWYFCXWMMFY-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.12
Rot. Bonds9

About methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate

methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate (PubChem CID 70820124) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate
PubChem CID70820124
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namemethyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate
SMILESCOC(=O)C(CN(c1ccccc1)c1ccccc1)NC(=O)CCc1ccccc1
InChIInChI=1S/C25H26N2O3/c1-30-25(29)23(26-24(28)18-17-20-11-5-2-6-12-20)19-27(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,23H,17-19H2,1H3,(H,26,28)
InChIKeyLGVUWYFCXWMMFY-UHFFFAOYSA-N
XLogP4.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate
CID 101227987
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
CID 71455738
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
1-(3-phenylpropanoylamino)ethyl acetate
CID 174586690
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
CID 54366760

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate?
The IUPAC name of methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate (CID 70820124) is methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate.
What is the SMILES notation for methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate?
The canonical SMILES for methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate is COC(=O)C(CN(c1ccccc1)c1ccccc1)NC(=O)CCc1ccccc1.
What is the InChIKey of methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate?
The InChIKey is LGVUWYFCXWMMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-30-25(29)23(26-24(28)18-17-20-11-5-2-6-12-20)19-27(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,23H,17-19H2,1H3,(H,26,28).
What are the key properties of methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate?
methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate has a molecular weight of 402.49 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate is sourced from PubChem (CID 70820124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).