2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid

C31H42ClNO7 — CID 67582387

IUPAC2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
SMILESCc1ccc(CCCCCOC(C(=O)NCCCCCc2ccc(C)c(Cl)c2)C(OCC(=O)O)C(=O)O)cc1C
InChIInChI=1S/C31H42ClNO7/c1-21-12-14-24(18-23(21)3)10-7-5-9-17-39-28(29(31(37)38)40-20-27(34)35)30(36)33-16-8-4-6-11-25-15-13-22(2)26(32)19-25/h12-15,18-19,28-29H,4-11,16-17,20H2,1-3H3,(H,33,36)(H,34,35)(H,37,38)
InChIKeyZRUAVBGEZIIECT-UHFFFAOYSA-N
MW576.13 g/mol
LogP5.45
Rot. Bonds19

About 2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid

2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid (PubChem CID 67582387) has the molecular formula C31H42ClNO7 and a molecular weight of 576.13 g/mol. Its IUPAC name is 2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
PubChem CID67582387
Molecular FormulaC31H42ClNO7
Molecular Weight576.13 g/mol
Exact Mass575.26
IUPAC Name2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
SMILESCc1ccc(CCCCCOC(C(=O)NCCCCCc2ccc(C)c(Cl)c2)C(OCC(=O)O)C(=O)O)cc1C
InChIInChI=1S/C31H42ClNO7/c1-21-12-14-24(18-23(21)3)10-7-5-9-17-39-28(29(31(37)38)40-20-27(34)35)30(36)33-16-8-4-6-11-25-15-13-22(2)26(32)19-25/h12-15,18-19,28-29H,4-11,16-17,20H2,1-3H3,(H,33,36)(H,34,35)(H,37,38)
InChIKeyZRUAVBGEZIIECT-UHFFFAOYSA-N
XLogP5.45
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.13
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid
CID 67582020
2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[7-(4-methylphenyl)heptylamino]-4-oxobutanoic acid
CID 67612210
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid
CID 67581486
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
CID 67580607
2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582014
2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67581358
(2R,3R)-2-(carboxymethoxy)-4-[5-(3,4-dimethylanilino)pentyl-methylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67580800
2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67580698
2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid
CID 67580841
(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67580531
3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid
CID 67580830
2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67580594

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid?
The IUPAC name of 2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid (CID 67582387) is 2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid?
The canonical SMILES for 2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid is Cc1ccc(CCCCCOC(C(=O)NCCCCCc2ccc(C)c(Cl)c2)C(OCC(=O)O)C(=O)O)cc1C.
What is the InChIKey of 2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid?
The InChIKey is ZRUAVBGEZIIECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClNO7/c1-21-12-14-24(18-23(21)3)10-7-5-9-17-39-28(29(31(37)38)40-20-27(34)35)30(36)33-16-8-4-6-11-25-15-13-22(2)26(32)19-25/h12-15,18-19,28-29H,4-11,16-17,20H2,1-3H3,(H,33,36)(H,34,35)(H,37,38).
What are the key properties of 2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid?
2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid has a molecular weight of 576.13 g/mol, XLogP of 5.45, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid is sourced from PubChem (CID 67582387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).