2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid

C15H20N2O5S — CID 119249841

IUPAC2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(=O)O
InChIInChI=1S/C15H20N2O5S/c1-15(2,14(19)20)9-16-13(18)11-4-5-12-10(8-11)6-7-17(12)23(3,21)22/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyBQLBCPSMQXMJQG-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.85
Rot. Bonds5

About 2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid

2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid (PubChem CID 119249841) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
PubChem CID119249841
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(=O)O
InChIInChI=1S/C15H20N2O5S/c1-15(2,14(19)20)9-16-13(18)11-4-5-12-10(8-11)6-7-17(12)23(3,21)22/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyBQLBCPSMQXMJQG-UHFFFAOYSA-N
XLogP0.85
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid
CID 119237207
2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242130
N-[2-(2-methylpropanoylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43012689
1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 26444808
N-(3-aminopropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119406138
N-(2-cyclohexylethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46481193
1-methylsulfonyl-N-(3-phenylprop-2-ynyl)-2,3-dihydroindole-5-carboxamide
CID 51325795
N-(3-cyclopentylpropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 38857095
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119501128
N-(4-tert-butylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 18776410
N-[(2R)-2-(ethylamino)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 120652193
N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 119548178

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid (CID 119249841) is 2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid is CC(C)(CNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid?
The InChIKey is BQLBCPSMQXMJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-15(2,14(19)20)9-16-13(18)11-4-5-12-10(8-11)6-7-17(12)23(3,21)22/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid?
2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid has a molecular weight of 340.40 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119249841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).