(2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid

C25H22N4O6 — CID 134141686

IUPAC(2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-n2cc(COc3ccc4ccccc4c3)nn2)cc1)C(=O)O
InChIInChI=1S/C25H22N4O6/c30-23(31)12-11-22(25(33)34)26-24(32)17-5-8-20(9-6-17)29-14-19(27-28-29)15-35-21-10-7-16-3-1-2-4-18(16)13-21/h1-10,13-14,22H,11-12,15H2,(H,26,32)(H,30,31)(H,33,34)/t22-/m0/s1
InChIKeyIGSXQZIRFGMSDZ-QFIPXVFZSA-N
MW474.47 g/mol
LogP3.05
Rot. Bonds10

About (2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid (PubChem CID 134141686) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid
PubChem CID134141686
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Name(2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-n2cc(COc3ccc4ccccc4c3)nn2)cc1)C(=O)O
InChIInChI=1S/C25H22N4O6/c30-23(31)12-11-22(25(33)34)26-24(32)17-5-8-20(9-6-17)29-14-19(27-28-29)15-35-21-10-7-16-3-1-2-4-18(16)13-21/h1-10,13-14,22H,11-12,15H2,(H,26,32)(H,30,31)(H,33,34)/t22-/m0/s1
InChIKeyIGSXQZIRFGMSDZ-QFIPXVFZSA-N
XLogP3.05
TPSA143.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
(2S)-2-[[(1S)-1-carboxy-5-[[4-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 71275662
(4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid
CID 68702730
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
4-(2-ethylphenoxy)-2-(naphthalene-2-carbonylamino)butanoic acid
CID 143212332
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid
CID 135367151
2-[[6-[(3,5-dimethylphenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677437
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid (CID 134141686) is (2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1ccc(-n2cc(COc3ccc4ccccc4c3)nn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid?
The InChIKey is IGSXQZIRFGMSDZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22N4O6/c30-23(31)12-11-22(25(33)34)26-24(32)17-5-8-20(9-6-17)29-14-19(27-28-29)15-35-21-10-7-16-3-1-2-4-18(16)13-21/h1-10,13-14,22H,11-12,15H2,(H,26,32)(H,30,31)(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid has a molecular weight of 474.47 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 134141686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).