methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate

C27H31N3O4 — CID 86590720

IUPACmethyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
SMILESCCCN[C@@H](Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1)C(=O)OC
InChIInChI=1S/C27H31N3O4/c1-3-15-28-25(27(32)33-2)19-20-7-13-23(14-8-20)34-18-17-30-26(31)22-11-9-21(10-12-22)24-6-4-5-16-29-24/h4-14,16,25,28H,3,15,17-19H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeySXCJEGDJMGLPHW-VWLOTQADSA-N
MW461.56 g/mol
LogP3.64
Rot. Bonds12

About methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate

methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate (PubChem CID 86590720) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
PubChem CID86590720
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namemethyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
SMILESCCCN[C@@H](Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1)C(=O)OC
InChIInChI=1S/C27H31N3O4/c1-3-15-28-25(27(32)33-2)19-20-7-13-23(14-8-20)34-18-17-30-26(31)22-11-9-21(10-12-22)24-6-4-5-16-29-24/h4-14,16,25,28H,3,15,17-19H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeySXCJEGDJMGLPHW-VWLOTQADSA-N
XLogP3.64
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate (CID 86590720) is methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate is CCCN[C@@H](Cc1ccc(OCCNC(=O)c2ccc(-c3ccccn3)cc2)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?
The InChIKey is SXCJEGDJMGLPHW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-3-15-28-25(27(32)33-2)19-20-7-13-23(14-8-20)34-18-17-30-26(31)22-11-9-21(10-12-22)24-6-4-5-16-29-24/h4-14,16,25,28H,3,15,17-19H2,1-2H3,(H,30,31)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate?
methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 461.56 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 86590720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).