2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid

C20H23NO3S — CID 120527148

IUPAC2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid
SMILESO=C(O)C(CNC(=O)C1CCSCC1)Cc1ccc2ccccc2c1
InChIInChI=1S/C20H23NO3S/c22-19(16-7-9-25-10-8-16)21-13-18(20(23)24)12-14-5-6-15-3-1-2-4-17(15)11-14/h1-6,11,16,18H,7-10,12-13H2,(H,21,22)(H,23,24)
InChIKeyQCBWRLSKCQXTCX-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.34
Rot. Bonds6

About 2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid

2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid (PubChem CID 120527148) has the molecular formula C20H23NO3S and a molecular weight of 357.47 g/mol. Its IUPAC name is 2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid
PubChem CID120527148
Molecular FormulaC20H23NO3S
Molecular Weight357.47 g/mol
Exact Mass357.14
IUPAC Name2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid
SMILESO=C(O)C(CNC(=O)C1CCSCC1)Cc1ccc2ccccc2c1
InChIInChI=1S/C20H23NO3S/c22-19(16-7-9-25-10-8-16)21-13-18(20(23)24)12-14-5-6-15-3-1-2-4-17(15)11-14/h1-6,11,16,18H,7-10,12-13H2,(H,21,22)(H,23,24)
InChIKeyQCBWRLSKCQXTCX-UHFFFAOYSA-N
XLogP3.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(naphthalen-2-ylmethyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid
CID 119245416
2-(naphthalen-2-ylmethyl)-3-[[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 119245385
2-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245413
2-[[(2-acetamido-2-cyclopentylacetyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245450
2-[[[2-(4-acetamidophenyl)acetyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 122146595
(2R)-2-[(furan-3-carbonylamino)methyl]-3-naphthalen-2-ylpropanoic acid
CID 97324644
2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 119233765
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid
CID 120687756
methyl 2-(naphthalen-2-ylmethyl)-3-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119325143
methyl 2-[[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoate;hydrochloride
CID 119786318
2-[(cyclobutanecarbonylamino)methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119232269

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid?
The IUPAC name of 2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid (CID 120527148) is 2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid.
What is the SMILES notation for 2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid?
The canonical SMILES for 2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid is O=C(O)C(CNC(=O)C1CCSCC1)Cc1ccc2ccccc2c1.
What is the InChIKey of 2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid?
The InChIKey is QCBWRLSKCQXTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c22-19(16-7-9-25-10-8-16)21-13-18(20(23)24)12-14-5-6-15-3-1-2-4-17(15)11-14/h1-6,11,16,18H,7-10,12-13H2,(H,21,22)(H,23,24).
What are the key properties of 2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid?
2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid has a molecular weight of 357.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylmethyl)-3-(thiane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 120527148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).