2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid

C26H27NO5 — CID 22859907

IUPAC2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid
SMILESCCC(=O)N(Cc1ccc2cc(-c3ccccc3C(=O)O)ccc2c1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C26H27NO5/c1-4-23(28)27(24(16(2)3)26(31)32)15-17-9-10-19-14-20(12-11-18(19)13-17)21-7-5-6-8-22(21)25(29)30/h5-14,16,24H,4,15H2,1-3H3,(H,29,30)(H,31,32)/t24-/m0/s1
InChIKeyDZUNGJUAVYXCSU-DEOSSOPVSA-N
MW433.50 g/mol
LogP5.05
Rot. Bonds8

About 2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid

2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid (PubChem CID 22859907) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid
PubChem CID22859907
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid
SMILESCCC(=O)N(Cc1ccc2cc(-c3ccccc3C(=O)O)ccc2c1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C26H27NO5/c1-4-23(28)27(24(16(2)3)26(31)32)15-17-9-10-19-14-20(12-11-18(19)13-17)21-7-5-6-8-22(21)25(29)30/h5-14,16,24H,4,15H2,1-3H3,(H,29,30)(H,31,32)/t24-/m0/s1
InChIKeyDZUNGJUAVYXCSU-DEOSSOPVSA-N
XLogP5.05
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
CID 58153852
2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid
CID 22859908
2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid
CID 67699224
benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate
CID 22859932
2-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 123607344
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid
CID 123673583
calcium;hydride;3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 173007506
(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 175673343
2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid
CID 162647867

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid?
The IUPAC name of 2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid (CID 22859907) is 2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid.
What is the SMILES notation for 2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid?
The canonical SMILES for 2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid is CCC(=O)N(Cc1ccc2cc(-c3ccccc3C(=O)O)ccc2c1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of 2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid?
The InChIKey is DZUNGJUAVYXCSU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27NO5/c1-4-23(28)27(24(16(2)3)26(31)32)15-17-9-10-19-14-20(12-11-18(19)13-17)21-7-5-6-8-22(21)25(29)30/h5-14,16,24H,4,15H2,1-3H3,(H,29,30)(H,31,32)/t24-/m0/s1.
What are the key properties of 2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid?
2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid has a molecular weight of 433.50 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid is sourced from PubChem (CID 22859907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).