2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid

C18H21NO3S — CID 119245630

IUPAC2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCSC(C)C(=O)NCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H21NO3S/c1-12(23-2)17(20)19-11-15(18(21)22)10-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,12,15H,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZAQFRGXKLSZBDK-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.95
Rot. Bonds7

About 2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid

2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid (PubChem CID 119245630) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
PubChem CID119245630
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCSC(C)C(=O)NCC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H21NO3S/c1-12(23-2)17(20)19-11-15(18(21)22)10-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,12,15H,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZAQFRGXKLSZBDK-UHFFFAOYSA-N
XLogP2.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245517
2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245534
2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245564
(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-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid
CID 23212908
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-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
CID 119233768
2-[[(2-cyclopentyloxyacetyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245533
2-methylsulfanyl-N-(2-phenylsulfanylpropyl)propanamide
CID 71994113

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid (CID 119245630) is 2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid is CSC(C)C(=O)NCC(Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is ZAQFRGXKLSZBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12(23-2)17(20)19-11-15(18(21)22)10-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,12,15H,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid?
2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 331.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 119245630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).