2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid

C30H37NO8 — CID 67580698

IUPAC2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
SMILESO=C(O)COC(C(=O)O)C(OCCCCCc1ccoc1)C(=O)NCCCCCc1ccc2ccccc2c1
InChIInChI=1S/C30H37NO8/c32-26(33)21-39-28(30(35)36)27(38-17-8-2-4-10-23-15-18-37-20-23)29(34)31-16-7-1-3-9-22-13-14-24-11-5-6-12-25(24)19-22/h5-6,11-15,18-20,27-28H,1-4,7-10,16-17,21H2,(H,31,34)(H,32,33)(H,35,36)
InChIKeyQOLJDMZOFARCQP-UHFFFAOYSA-N
MW539.63 g/mol
LogP4.61
Rot. Bonds19

About 2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid

2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid (PubChem CID 67580698) has the molecular formula C30H37NO8 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
PubChem CID67580698
Molecular FormulaC30H37NO8
Molecular Weight539.63 g/mol
Exact Mass539.25
IUPAC Name2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
SMILESO=C(O)COC(C(=O)O)C(OCCCCCc1ccoc1)C(=O)NCCCCCc1ccc2ccccc2c1
InChIInChI=1S/C30H37NO8/c32-26(33)21-39-28(30(35)36)27(38-17-8-2-4-10-23-15-18-37-20-23)29(34)31-16-7-1-3-9-22-13-14-24-11-5-6-12-25(24)19-22/h5-6,11-15,18-20,27-28H,1-4,7-10,16-17,21H2,(H,31,34)(H,32,33)(H,35,36)
InChIKeyQOLJDMZOFARCQP-UHFFFAOYSA-N
XLogP4.61
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

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
2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid
CID 67580841
3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid
CID 67580830
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
CID 67580607
2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67580594
3-[5-(1,3-benzodioxol-5-yl)pentoxy]-2-(2-ethoxy-2-oxoethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67581995
2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[7-(4-methylphenyl)heptylamino]-4-oxobutanoic acid
CID 67612210
2-(carboxymethoxy)-4-[5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)pentylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67581627
2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67582387
sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate
CID 139832542
(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67580531

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?
The IUPAC name of 2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid (CID 67580698) is 2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid is O=C(O)COC(C(=O)O)C(OCCCCCc1ccoc1)C(=O)NCCCCCc1ccc2ccccc2c1.
What is the InChIKey of 2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?
The InChIKey is QOLJDMZOFARCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO8/c32-26(33)21-39-28(30(35)36)27(38-17-8-2-4-10-23-15-18-37-20-23)29(34)31-16-7-1-3-9-22-13-14-24-11-5-6-12-25(24)19-22/h5-6,11-15,18-20,27-28H,1-4,7-10,16-17,21H2,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid?
2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid has a molecular weight of 539.63 g/mol, XLogP of 4.61, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid is sourced from PubChem (CID 67580698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).