methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate

C25H25NO5S — CID 102239616

IUPACmethyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](C)c1ccc(C(=O)c2cccs2)cc1
InChIInChI=1S/C25H25NO5S/c1-16(18-8-10-19(11-9-18)23(27)22-5-4-14-32-22)24(28)26-21(25(29)31-3)15-17-6-12-20(30-2)13-7-17/h4-14,16,21H,15H2,1-3H3,(H,26,28)/t16-,21+/m1/s1
InChIKeyJGJKHTFLYBOERB-IERDGZPVSA-N
MW451.54 g/mol
LogP3.99
Rot. Bonds9

About methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate

methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate (PubChem CID 102239616) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate
PubChem CID102239616
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Namemethyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](C)c1ccc(C(=O)c2cccs2)cc1
InChIInChI=1S/C25H25NO5S/c1-16(18-8-10-19(11-9-18)23(27)22-5-4-14-32-22)24(28)26-21(25(29)31-3)15-17-6-12-20(30-2)13-7-17/h4-14,16,21H,15H2,1-3H3,(H,26,28)/t16-,21+/m1/s1
InChIKeyJGJKHTFLYBOERB-IERDGZPVSA-N
XLogP3.99
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[4-(3-methoxyphenyl)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]propanoate
CID 174415876
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CID 93486739
methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate
CID 155019638
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CID 6950955
2-(4-methoxyphenyl)-N-propan-2-ylpropanamide
CID 154459065
methyl 2-[4-(thiophene-2-carbonyl)phenyl]acetate
CID 21391799
(4-methoxyphenyl)-[2-(thiophene-2-carbonyl)phenyl]methanone
CID 71619058
4-[2-(4-methoxyphenyl)propanoylamino]-5-phenylpentanoic acid
CID 120546722
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl (2R)-3-(dimethylamino)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoate
CID 69236269
methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate (CID 102239616) is methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](C)c1ccc(C(=O)c2cccs2)cc1.
What is the InChIKey of methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate?
The InChIKey is JGJKHTFLYBOERB-IERDGZPVSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-16(18-8-10-19(11-9-18)23(27)22-5-4-14-32-22)24(28)26-21(25(29)31-3)15-17-6-12-20(30-2)13-7-17/h4-14,16,21H,15H2,1-3H3,(H,26,28)/t16-,21+/m1/s1.
What are the key properties of methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate?
methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate has a molecular weight of 451.54 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate is sourced from PubChem (CID 102239616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).