methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate

C25H34N2O4 — CID 67304495

IUPACmethyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](O)C(=O)OC)cc2)c1
InChIInChI=1S/C25H34N2O4/c1-4-5-6-7-8-16-26-25(30)27(2)22-11-9-10-21(18-22)20-14-12-19(13-15-20)17-23(28)24(29)31-3/h9-15,18,23,28H,4-8,16-17H2,1-3H3,(H,26,30)/t23-/m0/s1
InChIKeyOTAYTKDQEMJBGK-QHCPKHFHSA-N
MW426.56 g/mol
LogP4.55
Rot. Bonds11

About methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate

methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate (PubChem CID 67304495) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate
PubChem CID67304495
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Namemethyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](O)C(=O)OC)cc2)c1
InChIInChI=1S/C25H34N2O4/c1-4-5-6-7-8-16-26-25(30)27(2)22-11-9-10-21(18-22)20-14-12-19(13-15-20)17-23(28)24(29)31-3/h9-15,18,23,28H,4-8,16-17H2,1-3H3,(H,26,30)/t23-/m0/s1
InChIKeyOTAYTKDQEMJBGK-QHCPKHFHSA-N
XLogP4.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate?
The IUPAC name of methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate (CID 67304495) is methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate?
The canonical SMILES for methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](O)C(=O)OC)cc2)c1.
What is the InChIKey of methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate?
The InChIKey is OTAYTKDQEMJBGK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-4-5-6-7-8-16-26-25(30)27(2)22-11-9-10-21(18-22)20-14-12-19(13-15-20)17-23(28)24(29)31-3/h9-15,18,23,28H,4-8,16-17H2,1-3H3,(H,26,30)/t23-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate?
methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate has a molecular weight of 426.56 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-hydroxypropanoate is sourced from PubChem (CID 67304495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).