2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid

C20H22N2O4 — CID 119245564

IUPAC2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCNC(=O)C1(C(=O)NCC(Cc2cccc3ccccc23)C(=O)O)CC1
InChIInChI=1S/C20H22N2O4/c1-21-18(25)20(9-10-20)19(26)22-12-15(17(23)24)11-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,15H,9-12H2,1H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyPSKKTPKTCVCKSE-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.73
Rot. Bonds7

About 2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid

2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid (PubChem CID 119245564) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
PubChem CID119245564
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCNC(=O)C1(C(=O)NCC(Cc2cccc3ccccc23)C(=O)O)CC1
InChIInChI=1S/C20H22N2O4/c1-21-18(25)20(9-10-20)19(26)22-12-15(17(23)24)11-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,15H,9-12H2,1H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyPSKKTPKTCVCKSE-UHFFFAOYSA-N
XLogP1.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245630
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245534
2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245517
2-[[(5-methyloxolane-2-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 120527172
2-[[(1,4-dimethylpyrazole-3-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 167979022
2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 167889824
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245542
2-[[(2-cyclopentyloxyacetyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245533
2-[[(1-methyl-2-oxopiperidine-4-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245555
2-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245551

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid (CID 119245564) is 2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid is CNC(=O)C1(C(=O)NCC(Cc2cccc3ccccc23)C(=O)O)CC1.
What is the InChIKey of 2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is PSKKTPKTCVCKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-21-18(25)20(9-10-20)19(26)22-12-15(17(23)24)11-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,15H,9-12H2,1H3,(H,21,25)(H,22,26)(H,23,24).
What are the key properties of 2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid?
2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 119245564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).