2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid

C16H21NO2S — CID 63918452

IUPAC2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid
SMILESCNC(CSc1ccc2c(c1)CCC2)(C(=O)O)C1CC1
InChIInChI=1S/C16H21NO2S/c1-17-16(15(18)19,13-6-7-13)10-20-14-8-5-11-3-2-4-12(11)9-14/h5,8-9,13,17H,2-4,6-7,10H2,1H3,(H,18,19)
InChIKeyJPYQZPWXUHCJMP-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.72
Rot. Bonds6

About 2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid

2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid (PubChem CID 63918452) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid
PubChem CID63918452
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid
SMILESCNC(CSc1ccc2c(c1)CCC2)(C(=O)O)C1CC1
InChIInChI=1S/C16H21NO2S/c1-17-16(15(18)19,13-6-7-13)10-20-14-8-5-11-3-2-4-12(11)9-14/h5,8-9,13,17H,2-4,6-7,10H2,1H3,(H,18,19)
InChIKeyJPYQZPWXUHCJMP-UHFFFAOYSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
CID 64807073
2-cyclopropyl-2-(methylamino)-3-pyridin-2-ylsulfanylpropanoic acid
CID 63917687
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(propylamino)butanoic acid
CID 63465674
5-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-ethyl-2-(methylamino)pentan-1-ol
CID 106810962
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N,N-dimethylacetamide
CID 60652446
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103933570
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597323
2-cyclopropyl-2-(methylamino)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propanoic acid
CID 63920749
N-(1-acetylpiperidin-4-yl)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
CID 46657290
2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid
CID 115460864
5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one
CID 43425970

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid (CID 63918452) is 2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid is CNC(CSc1ccc2c(c1)CCC2)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid?
The InChIKey is JPYQZPWXUHCJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-17-16(15(18)19,13-6-7-13)10-20-14-8-5-11-3-2-4-12(11)9-14/h5,8-9,13,17H,2-4,6-7,10H2,1H3,(H,18,19).
What are the key properties of 2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid?
2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid has a molecular weight of 291.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 63918452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).