methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate

C27H30N2O4 — CID 153352864

IUPACmethyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate
SMILESCCCC(C(=O)N[C@@H](CC(=O)OC)c1cccc(-c2ccccc2C)c1)n1ccccc1=O
InChIInChI=1S/C27H30N2O4/c1-4-10-24(29-16-8-7-15-25(29)30)27(32)28-23(18-26(31)33-3)21-13-9-12-20(17-21)22-14-6-5-11-19(22)2/h5-9,11-17,23-24H,4,10,18H2,1-3H3,(H,28,32)/t23-,24?/m0/s1
InChIKeyFBMKAAPPEJDYND-UXMRNZNESA-N
MW446.55 g/mol
LogP4.59
Rot. Bonds9

About methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate

methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate (PubChem CID 153352864) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate
PubChem CID153352864
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Namemethyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate
SMILESCCCC(C(=O)N[C@@H](CC(=O)OC)c1cccc(-c2ccccc2C)c1)n1ccccc1=O
InChIInChI=1S/C27H30N2O4/c1-4-10-24(29-16-8-7-15-25(29)30)27(32)28-23(18-26(31)33-3)21-13-9-12-20(17-21)22-14-6-5-11-19(22)2/h5-9,11-17,23-24H,4,10,18H2,1-3H3,(H,28,32)/t23-,24?/m0/s1
InChIKeyFBMKAAPPEJDYND-UXMRNZNESA-N
XLogP4.59
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
CID 139579842
methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate
CID 139579959
(3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
CID 146189646
lithium;methane;3-[4-methoxy-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;methyl 3-[4-methoxy-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate;hydroxide;hydrate
CID 157085779
methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
CID 153352858
methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate
CID 175092496
2-(2-oxo-1-pyridinyl)pentanoic acid
CID 82032055
(3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189387
(3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146189627
5-amino-5-oxo-2-[2-(2-oxo-1-pyridinyl)pentanoylamino]pentanoic acid
CID 82031085
(3S)-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[4-methyl-3-(6-oxo-1H-pyridin-3-yl)phenyl]propanoic acid
CID 146182961
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate?
The IUPAC name of methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate (CID 153352864) is methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate.
What is the SMILES notation for methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate?
The canonical SMILES for methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate is CCCC(C(=O)N[C@@H](CC(=O)OC)c1cccc(-c2ccccc2C)c1)n1ccccc1=O.
What is the InChIKey of methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate?
The InChIKey is FBMKAAPPEJDYND-UXMRNZNESA-N. The full InChI is InChI=1S/C27H30N2O4/c1-4-10-24(29-16-8-7-15-25(29)30)27(32)28-23(18-26(31)33-3)21-13-9-12-20(17-21)22-14-6-5-11-19(22)2/h5-9,11-17,23-24H,4,10,18H2,1-3H3,(H,28,32)/t23-,24?/m0/s1.
What are the key properties of methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate?
methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate has a molecular weight of 446.55 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-(2-methylphenyl)phenyl]-3-[2-(2-oxo-1-pyridinyl)pentanoylamino]propanoate is sourced from PubChem (CID 153352864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).