2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid

C25H25NO6 — CID 22859908

IUPAC2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid
SMILESCCCOC(=O)N(Cc1ccc2cc(-c3ccccc3C(=O)O)ccc2c1)[C@@H](C)C(=O)O
InChIInChI=1S/C25H25NO6/c1-3-12-32-25(31)26(16(2)23(27)28)15-17-8-9-19-14-20(11-10-18(19)13-17)21-6-4-5-7-22(21)24(29)30/h4-11,13-14,16H,3,12,15H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1
InChIKeyWVCMGKQNFBOKLD-INIZCTEOSA-N
MW435.48 g/mol
LogP5.03
Rot. Bonds8

About 2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid

2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid (PubChem CID 22859908) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid
PubChem CID22859908
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid
SMILESCCCOC(=O)N(Cc1ccc2cc(-c3ccccc3C(=O)O)ccc2c1)[C@@H](C)C(=O)O
InChIInChI=1S/C25H25NO6/c1-3-12-32-25(31)26(16(2)23(27)28)15-17-8-9-19-14-20(11-10-18(19)13-17)21-6-4-5-7-22(21)24(29)30/h4-11,13-14,16H,3,12,15H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1
InChIKeyWVCMGKQNFBOKLD-INIZCTEOSA-N
XLogP5.03
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[[[(1S)-1-carboxy-2-methylpropyl]-propanoylamino]methyl]naphthalen-2-yl]benzoic acid
CID 22859907
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
CID 58153852
2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid
CID 67699224
2-(4-propoxyphenyl)benzoic acid
CID 62802761
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599
benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate
CID 22859932
2-[3-cyano-4-[(2R)-2-hydroxy-3-[methyl(1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]benzoic acid;hydrochloride
CID 70024008
2-[4-(2-methoxyethyl)phenyl]benzoic acid
CID 61025269
2-(4-decoxyphenyl)benzoic acid
CID 19898368
2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid
CID 162647867
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
2-(4-octylphenyl)benzoic acid
CID 23035037

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid?
The IUPAC name of 2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid (CID 22859908) is 2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid.
What is the SMILES notation for 2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid?
The canonical SMILES for 2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid is CCCOC(=O)N(Cc1ccc2cc(-c3ccccc3C(=O)O)ccc2c1)[C@@H](C)C(=O)O.
What is the InChIKey of 2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid?
The InChIKey is WVCMGKQNFBOKLD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25NO6/c1-3-12-32-25(31)26(16(2)23(27)28)15-17-8-9-19-14-20(11-10-18(19)13-17)21-6-4-5-7-22(21)24(29)30/h4-11,13-14,16H,3,12,15H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1.
What are the key properties of 2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid?
2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid has a molecular weight of 435.48 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[[(1S)-1-carboxyethyl]-propoxycarbonylamino]methyl]naphthalen-2-yl]benzoic acid is sourced from PubChem (CID 22859908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).