(2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid

C23H30N2O4 — CID 11696957

IUPAC(2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](OC)C(=O)O)cc2)c1
InChIInChI=1S/C23H30N2O4/c1-4-5-6-14-24-23(28)25(2)20-9-7-8-19(16-20)18-12-10-17(11-13-18)15-21(29-3)22(26)27/h7-13,16,21H,4-6,14-15H2,1-3H3,(H,24,28)(H,26,27)/t21-/m0/s1
InChIKeySWCFAEPNTNAODB-NRFANRHFSA-N
MW398.50 g/mol
LogP4.33
Rot. Bonds10

About (2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid

(2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 11696957) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
PubChem CID11696957
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](OC)C(=O)O)cc2)c1
InChIInChI=1S/C23H30N2O4/c1-4-5-6-14-24-23(28)25(2)20-9-7-8-19(16-20)18-12-10-17(11-13-18)15-21(29-3)22(26)27/h7-13,16,21H,4-6,14-15H2,1-3H3,(H,24,28)(H,26,27)/t21-/m0/s1
InChIKeySWCFAEPNTNAODB-NRFANRHFSA-N
XLogP4.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (CID 11696957) is (2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is CCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](OC)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is SWCFAEPNTNAODB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-4-5-6-14-24-23(28)25(2)20-9-7-8-19(16-20)18-12-10-17(11-13-18)15-21(29-3)22(26)27/h7-13,16,21H,4-6,14-15H2,1-3H3,(H,24,28)(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
(2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 398.50 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11696957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).