2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid

C15H19NO3S — CID 141090714

IUPAC2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(=O)NC1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIInChI=1S/C15H19NO3S/c1-9(17)16-12-6-10-4-5-13(8-11(10)7-12)20-15(2,3)14(18)19/h4-5,8,12H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyBCAYMZSJRZAVHK-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.25
Rot. Bonds4

About 2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid

2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 141090714) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID141090714
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(=O)NC1Cc2ccc(SC(C)(C)C(=O)O)cc2C1
InChIInChI=1S/C15H19NO3S/c1-9(17)16-12-6-10-4-5-13(8-11(10)7-12)20-15(2,3)14(18)19/h4-5,8,12H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyBCAYMZSJRZAVHK-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate
CID 68861315
N-(5-cyano-2,3-dihydro-1H-inden-2-yl)acetamide
CID 163915439
3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid
CID 90909511
butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate
CID 69467556
N-[(2R)-7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 101229888
2-[[2-[ethyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoic acid
CID 59693392
[5-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 67088151
2-bromo-N-(2,3-dihydro-1H-inden-2-yl)-2-methylpropanamide
CID 107851248
tert-butyl N-(5-methylsulfonyl-2,3-dihydro-1H-inden-2-yl)carbamate
CID 154687251
N-(7-methyl-3,4-dihydro-2H-thiochromen-3-yl)acetamide
CID 177260530
4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2,2-dimethylbutanoic acid
CID 122127276
tert-butyl N-(5-propyl-2,3-dihydro-1H-inden-2-yl)carbamate
CID 71098528

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid (CID 141090714) is 2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid is CC(=O)NC1Cc2ccc(SC(C)(C)C(=O)O)cc2C1.
What is the InChIKey of 2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is BCAYMZSJRZAVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-9(17)16-12-6-10-4-5-13(8-11(10)7-12)20-15(2,3)14(18)19/h4-5,8,12H,6-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid?
2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-2,3-dihydro-1H-inden-5-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 141090714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).