3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid

C13H21N3O4S — CID 63118493

IUPAC3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid
SMILESCC(C)N(C)S(=O)(=O)N(CCC(=O)O)c1ccccc1N
InChIInChI=1S/C13H21N3O4S/c1-10(2)15(3)21(19,20)16(9-8-13(17)18)12-7-5-4-6-11(12)14/h4-7,10H,8-9,14H2,1-3H3,(H,17,18)
InChIKeyRVVPHLRSXPCLHR-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.13
Rot. Bonds7

About 3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid

3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid (PubChem CID 63118493) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid
PubChem CID63118493
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid
SMILESCC(C)N(C)S(=O)(=O)N(CCC(=O)O)c1ccccc1N
InChIInChI=1S/C13H21N3O4S/c1-10(2)15(3)21(19,20)16(9-8-13(17)18)12-7-5-4-6-11(12)14/h4-7,10H,8-9,14H2,1-3H3,(H,17,18)
InChIKeyRVVPHLRSXPCLHR-UHFFFAOYSA-N
XLogP1.13
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methyl-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid
CID 61455541
3-[2-amino-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 114525625
3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid
CID 63118504
3-(2-amino-N-propylanilino)propanoic acid
CID 63118513
3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid
CID 60827828
3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid
CID 114873529
3-(2-amino-N-methylanilino)-N,2-dimethylpropanamide
CID 106914261
2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid
CID 79592409
1-amino-2-[propan-2-ylsulfamoyl(propyl)amino]benzene
CID 114804803
2-[2-amino-N-(methoxycarbonylsulfamoyl)anilino]acetic acid
CID 114461718
2-[2-amino-N-(propylsulfamoyl)anilino]acetic acid
CID 114804778
3-[2-amino-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]anilino]propanoic acid
CID 115942878

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid?
The IUPAC name of 3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid (CID 63118493) is 3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid.
What is the SMILES notation for 3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid?
The canonical SMILES for 3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid is CC(C)N(C)S(=O)(=O)N(CCC(=O)O)c1ccccc1N.
What is the InChIKey of 3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid?
The InChIKey is RVVPHLRSXPCLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-10(2)15(3)21(19,20)16(9-8-13(17)18)12-7-5-4-6-11(12)14/h4-7,10H,8-9,14H2,1-3H3,(H,17,18).
What are the key properties of 3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid?
3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-N-[methyl(propan-2-yl)sulfamoyl]anilino)propanoic acid is sourced from PubChem (CID 63118493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).