3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid

C17H20N2O5S — CID 119232709

IUPAC3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H20N2O5S/c1-19(11-9-17(21)22)16(20)8-10-18-25(23,24)15-7-6-13-4-2-3-5-14(13)12-15/h2-7,12,18H,8-11H2,1H3,(H,21,22)
InChIKeyPBYWTELICSSHPG-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.44
Rot. Bonds8

About 3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid

3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid (PubChem CID 119232709) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
PubChem CID119232709
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H20N2O5S/c1-19(11-9-17(21)22)16(20)8-10-18-25(23,24)15-7-6-13-4-2-3-5-14(13)12-15/h2-7,12,18H,8-11H2,1H3,(H,21,22)
InChIKeyPBYWTELICSSHPG-UHFFFAOYSA-N
XLogP1.44
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-methyl-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 26594048
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 55621504
N-methyl-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 47101384
[2-(dimethylamino)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806952
N-[2-(naphthalen-2-ylsulfonylamino)ethyl]naphthalene-2-sulfonamide
CID 30170513
3-(naphthalen-2-ylsulfonylamino)-N-phenylpropanamide
CID 9340894
(2S)-2-[3-(naphthalen-2-ylsulfonylamino)propanoylamino]propanoic acid
CID 119238107
N-[2-(dimethylamino)-1-phenylethyl]-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 78819744
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 8937497
N-[2-(diethylamino)ethyl]naphthalene-2-sulfonamide
CID 8716562
3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid
CID 151966350
(2-methoxy-2-oxoethyl) 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16624451

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid (CID 119232709) is 3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)CCNS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid?
The InChIKey is PBYWTELICSSHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-19(11-9-17(21)22)16(20)8-10-18-25(23,24)15-7-6-13-4-2-3-5-14(13)12-15/h2-7,12,18H,8-11H2,1H3,(H,21,22).
What are the key properties of 3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid?
3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid has a molecular weight of 364.42 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 119232709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).