methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate

C26H27NO4 — CID 174415876

IUPACmethyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cccc(OC)c2)cc1)NC(=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C26H27NO4/c1-18(20-8-5-4-6-9-20)25(28)27-24(26(29)31-3)16-19-12-14-21(15-13-19)22-10-7-11-23(17-22)30-2/h4-15,17-18,24H,16H2,1-3H3,(H,27,28)/t18-,24-/m0/s1
InChIKeyZHQBHSQCTKXNLD-UUOWRZLLSA-N
MW417.51 g/mol
LogP4.37
Rot. Bonds8

About methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate

methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate (PubChem CID 174415876) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate
PubChem CID174415876
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namemethyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cccc(OC)c2)cc1)NC(=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C26H27NO4/c1-18(20-8-5-4-6-9-20)25(28)27-24(26(29)31-3)16-19-12-14-21(15-13-19)22-10-7-11-23(17-22)30-2/h4-15,17-18,24H,16H2,1-3H3,(H,27,28)/t18-,24-/m0/s1
InChIKeyZHQBHSQCTKXNLD-UUOWRZLLSA-N
XLogP4.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[2-(3-fluorophenyl)propanoylamino]-3-phenylpropanoate
CID 91643376
2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid
CID 12968475
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate
CID 102239616
(2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid
CID 54102415
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 174902616
2-[2-(3-methoxyphenoxy)propanoylamino]-3-phenylpropanoic acid
CID 53264150
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567
3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902409
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
N-(2-hydroxypropoxy)-2-(3-methoxyphenyl)propanamide
CID 138015024

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate (CID 174415876) is methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2cccc(OC)c2)cc1)NC(=O)[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate?
The InChIKey is ZHQBHSQCTKXNLD-UUOWRZLLSA-N. The full InChI is InChI=1S/C26H27NO4/c1-18(20-8-5-4-6-9-20)25(28)27-24(26(29)31-3)16-19-12-14-21(15-13-19)22-10-7-11-23(17-22)30-2/h4-15,17-18,24H,16H2,1-3H3,(H,27,28)/t18-,24-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate?
methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate has a molecular weight of 417.51 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 174415876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).