methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate

C24H31N3O6 — CID 155019638

IUPACmethyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate
SMILESCN[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C24H31N3O6/c1-15(26-23(29)21(25-2)17-8-12-19(32-4)13-9-17)22(28)27-20(24(30)33-5)14-16-6-10-18(31-3)11-7-16/h6-13,15,20-21,25H,14H2,1-5H3,(H,26,29)(H,27,28)/t15-,20-,21-/m0/s1
InChIKeyJYTUTLFBMQQHIY-JHVJFLLYSA-N
MW457.53 g/mol
LogP1.37
Rot. Bonds11

About methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate

methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate (PubChem CID 155019638) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate
PubChem CID155019638
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Namemethyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate
SMILESCN[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C24H31N3O6/c1-15(26-23(29)21(25-2)17-8-12-19(32-4)13-9-17)22(28)27-20(24(30)33-5)14-16-6-10-18(31-3)11-7-16/h6-13,15,20-21,25H,14H2,1-5H3,(H,26,29)(H,27,28)/t15-,20-,21-/m0/s1
InChIKeyJYTUTLFBMQQHIY-JHVJFLLYSA-N
XLogP1.37
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
2-(4-methoxyphenyl)-N-methyl-2-(methylamino)acetamide
CID 82470540
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[3-(4-methoxyphenyl)butylamino]-4-oxobutanoic acid
CID 69258063
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl (2S)-3-(4-methoxyphenyl)-2-[[(2R)-2-[4-(thiophene-2-carbonyl)phenyl]propanoyl]amino]propanoate
CID 102239616
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid
CID 90778667
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 70568445

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate (CID 155019638) is methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate is CN[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)OC)c1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate?
The InChIKey is JYTUTLFBMQQHIY-JHVJFLLYSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-15(26-23(29)21(25-2)17-8-12-19(32-4)13-9-17)22(28)27-20(24(30)33-5)14-16-6-10-18(31-3)11-7-16/h6-13,15,20-21,25H,14H2,1-5H3,(H,26,29)(H,27,28)/t15-,20-,21-/m0/s1.
What are the key properties of methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate?
methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate has a molecular weight of 457.53 g/mol, XLogP of 1.37, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-methoxyphenyl)-2-[[(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-(methylamino)acetyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 155019638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).