2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid

C18H21NO3S — CID 120543464

IUPAC2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid
SMILESCC(C)(C)SCC(=O)NC(C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C18H21NO3S/c1-18(2,3)23-11-15(20)19-16(17(21)22)14-9-8-12-6-4-5-7-13(12)10-14/h4-10,16H,11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFKTUBSHOQAUBAP-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.61
Rot. Bonds5

About 2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid

2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid (PubChem CID 120543464) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid
PubChem CID120543464
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid
SMILESCC(C)(C)SCC(=O)NC(C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C18H21NO3S/c1-18(2,3)23-11-15(20)19-16(17(21)22)14-9-8-12-6-4-5-7-13(12)10-14/h4-10,16H,11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFKTUBSHOQAUBAP-UHFFFAOYSA-N
XLogP3.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butanoylamino)-2-naphthalen-2-ylacetic acid
CID 120543507
2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid
CID 119197832
2-naphthalen-2-yl-2-(pentanoylamino)acetic acid
CID 120543531
2-naphthalen-2-yl-2-[(2-propan-2-ylsulfonylacetyl)amino]acetic acid
CID 120543546
2-(3-cyclobutylpropanoylamino)-2-naphthalen-2-ylacetic acid
CID 120543456
2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid
CID 120543564
2-naphthalen-2-yl-2-(propylamino)acetic acid
CID 43754123
2-(2-methoxybutanoylamino)-2-naphthalen-2-ylacetic acid
CID 120543590
(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid
CID 94218923
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-naphthalen-2-ylacetic acid
CID 120543523
2-[[carboxy(naphthalen-2-yl)methyl]amino]-4-methylpentanoic acid
CID 22144227
2-naphthalen-2-yl-2-[3-(oxolan-2-yl)propanoylamino]acetic acid
CID 120543472

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid?
The IUPAC name of 2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid (CID 120543464) is 2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid.
What is the SMILES notation for 2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid?
The canonical SMILES for 2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid is CC(C)(C)SCC(=O)NC(C(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid?
The InChIKey is FKTUBSHOQAUBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-18(2,3)23-11-15(20)19-16(17(21)22)14-9-8-12-6-4-5-7-13(12)10-14/h4-10,16H,11H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid?
2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid has a molecular weight of 331.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid is sourced from PubChem (CID 120543464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).