2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid

C29H22N2O5 — CID 101104912

IUPAC2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
SMILESO=C(O)CN(C(=O)C#Cc1ccc2ccccc2c1)C(Cc1ccc(-c2ccccn2)cc1)C(=O)O
InChIInChI=1S/C29H22N2O5/c32-27(15-11-20-8-12-22-5-1-2-6-24(22)17-20)31(19-28(33)34)26(29(35)36)18-21-9-13-23(14-10-21)25-7-3-4-16-30-25/h1-10,12-14,16-17,26H,18-19H2,(H,33,34)(H,35,36)
InChIKeyDCLRLAZSGVPGAH-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.86
Rot. Bonds7

About 2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid

2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid (PubChem CID 101104912) has the molecular formula C29H22N2O5 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
PubChem CID101104912
Molecular FormulaC29H22N2O5
Molecular Weight478.50 g/mol
Exact Mass478.15
IUPAC Name2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
SMILESO=C(O)CN(C(=O)C#Cc1ccc2ccccc2c1)C(Cc1ccc(-c2ccccn2)cc1)C(=O)O
InChIInChI=1S/C29H22N2O5/c32-27(15-11-20-8-12-22-5-1-2-6-24(22)17-20)31(19-28(33)34)26(29(35)36)18-21-9-13-23(14-10-21)25-7-3-4-16-30-25/h1-10,12-14,16-17,26H,18-19H2,(H,33,34)(H,35,36)
InChIKeyDCLRLAZSGVPGAH-UHFFFAOYSA-N
XLogP3.86
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate
CID 101104911
methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate
CID 68943123
benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate
CID 42626105
2-[methyl-(4-pyridin-2-ylbenzoyl)amino]acetic acid
CID 110464860
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
boric acid;2-naphthalen-2-ylpyridine
CID 175005821
(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one
CID 67406268
4-naphthalen-2-ylbut-3-ynoic acid
CID 162688593
2-[acetyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 150245391
4-(4-pyridin-2-ylphenyl)but-3-ynamide
CID 170473846
(4-pyridin-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 68670040
N-naphthalen-2-yl-4-pyridin-2-ylbenzamide
CID 59673032

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid?
The IUPAC name of 2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid (CID 101104912) is 2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid.
What is the SMILES notation for 2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid?
The canonical SMILES for 2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid is O=C(O)CN(C(=O)C#Cc1ccc2ccccc2c1)C(Cc1ccc(-c2ccccn2)cc1)C(=O)O.
What is the InChIKey of 2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid?
The InChIKey is DCLRLAZSGVPGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O5/c32-27(15-11-20-8-12-22-5-1-2-6-24(22)17-20)31(19-28(33)34)26(29(35)36)18-21-9-13-23(14-10-21)25-7-3-4-16-30-25/h1-10,12-14,16-17,26H,18-19H2,(H,33,34)(H,35,36).
What are the key properties of 2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid?
2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid has a molecular weight of 478.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid is sourced from PubChem (CID 101104912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).