2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid

C20H20N2O5S — CID 162176375

IUPAC2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(C(C(=O)O)c3ccccc3)ccc2c1
InChIInChI=1S/C19H16N2O2.CH4O3S/c20-18(21)16-9-7-13-10-15(8-6-14(13)11-16)17(19(22)23)12-4-2-1-3-5-12;1-5(2,3)4/h1-11,17H,(H3,20,21)(H,22,23);1H3,(H,2,3,4)
InChIKeyAYSSPZLJOBGCPI-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.84
Rot. Bonds4

About 2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid

2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid (PubChem CID 162176375) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid.

Molecular Properties

Compound Name2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid
PubChem CID162176375
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(C(C(=O)O)c3ccccc3)ccc2c1
InChIInChI=1S/C19H16N2O2.CH4O3S/c20-18(21)16-9-7-13-10-15(8-6-14(13)11-16)17(19(22)23)12-4-2-1-3-5-12;1-5(2,3)4/h1-11,17H,(H3,20,21)(H,22,23);1H3,(H,2,3,4)
InChIKeyAYSSPZLJOBGCPI-UHFFFAOYSA-N
XLogP2.84
TPSA141.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 140981325
6-propan-2-ylnaphthalene-2-carboximidamide
CID 138525860
2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid
CID 172759822
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
CID 13050560
2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide
CID 20870622
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
CID 13176888
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-naphthalen-2-ylethyl]-2-(2-phenylethyl)propanediamide
CID 59110646
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460

Frequently Asked Questions

What is the IUPAC name of 2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid?
The IUPAC name of 2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid (CID 162176375) is 2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid.
What is the SMILES notation for 2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid?
The canonical SMILES for 2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid is CS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(C(C(=O)O)c3ccccc3)ccc2c1.
What is the InChIKey of 2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid?
The InChIKey is AYSSPZLJOBGCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2.CH4O3S/c20-18(21)16-9-7-13-10-15(8-6-14(13)11-16)17(19(22)23)12-4-2-1-3-5-12;1-5(2,3)4/h1-11,17H,(H3,20,21)(H,22,23);1H3,(H,2,3,4).
What are the key properties of 2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid?
2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid has a molecular weight of 400.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid is sourced from PubChem (CID 162176375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).