2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid

C28H31ClN2O3 — CID 67538163

IUPAC2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
SMILESCCC(Nc1cccc(-c2cc(C)c(C(=O)NC(C)C(=O)O)c(C)c2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C28H31ClN2O3/c1-6-25(21-10-11-24(29)16(2)12-21)31-23-9-7-8-20(15-23)22-13-17(3)26(18(4)14-22)27(32)30-19(5)28(33)34/h7-15,19,25,31H,6H2,1-5H3,(H,30,32)(H,33,34)
InChIKeyAHASEMQPVNGFSP-UHFFFAOYSA-N
MW479.02 g/mol
LogP6.70
Rot. Bonds8

About 2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid

2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid (PubChem CID 67538163) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is 2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
PubChem CID67538163
Molecular FormulaC28H31ClN2O3
Molecular Weight479.02 g/mol
Exact Mass478.20
IUPAC Name2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
SMILESCCC(Nc1cccc(-c2cc(C)c(C(=O)NC(C)C(=O)O)c(C)c2)c1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C28H31ClN2O3/c1-6-25(21-10-11-24(29)16(2)12-21)31-23-9-7-8-20(15-23)22-13-17(3)26(18(4)14-22)27(32)30-19(5)28(33)34/h7-15,19,25,31H,6H2,1-5H3,(H,30,32)(H,33,34)
InChIKeyAHASEMQPVNGFSP-UHFFFAOYSA-N
XLogP6.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid (CID 67538163) is 2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid is CCC(Nc1cccc(-c2cc(C)c(C(=O)NC(C)C(=O)O)c(C)c2)c1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
The InChIKey is AHASEMQPVNGFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c1-6-25(21-10-11-24(29)16(2)12-21)31-23-9-7-8-20(15-23)22-13-17(3)26(18(4)14-22)27(32)30-19(5)28(33)34/h7-15,19,25,31H,6H2,1-5H3,(H,30,32)(H,33,34).
What are the key properties of 2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid has a molecular weight of 479.02 g/mol, XLogP of 6.70, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 67538163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).