3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid

C16H19NO4S — CID 77240779

IUPAC3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid
SMILESCCCN(C(Cc1cccc2ccccc12)C(=O)O)S(=O)O
InChIInChI=1S/C16H19NO4S/c1-2-10-17(22(20)21)15(16(18)19)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15H,2,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyNVVGWLADMRRTOE-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.68
Rot. Bonds7

About 3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid

3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid (PubChem CID 77240779) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid.

Molecular Properties

Compound Name3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid
PubChem CID77240779
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid
SMILESCCCN(C(Cc1cccc2ccccc12)C(=O)O)S(=O)O
InChIInChI=1S/C16H19NO4S/c1-2-10-17(22(20)21)15(16(18)19)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15H,2,10-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyNVVGWLADMRRTOE-UHFFFAOYSA-N
XLogP2.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[acetyl(ethenyl)amino]-3-naphthalen-1-ylpropanoic acid
CID 68732827
(2S)-3-naphthalen-1-yl-2-propoxypropanoic acid
CID 100531857
(2S)-3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
CID 67206691
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
2-(2-methylpropoxy)-3-naphthalen-1-ylpropanoic acid
CID 133245285
3-[methyl(1-naphthalen-1-ylbutan-2-yl)amino]propanoic acid
CID 84751600
2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid
CID 67597873
2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 23093240
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
3-methoxy-2-[methoxy(naphthalen-1-ylmethyl)amino]propanoic acid
CID 150194054
(2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid
CID 70357471
ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate
CID 10334298

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid?
The IUPAC name of 3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid (CID 77240779) is 3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid.
What is the SMILES notation for 3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid?
The canonical SMILES for 3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid is CCCN(C(Cc1cccc2ccccc12)C(=O)O)S(=O)O.
What is the InChIKey of 3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid?
The InChIKey is NVVGWLADMRRTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-2-10-17(22(20)21)15(16(18)19)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15H,2,10-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid?
3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid has a molecular weight of 321.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-2-[propyl(sulfino)amino]propanoic acid is sourced from PubChem (CID 77240779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).