[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid

C15H17F3N2O3S — CID 66895304

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CCSC(F)(F)F)C(=O)NC1CCc2ccccc21
InChIInChI=1S/C15H17F3N2O3S/c16-15(17,18)24-8-7-12(20-14(22)23)13(21)19-11-6-5-9-3-1-2-4-10(9)11/h1-4,11-12,20H,5-8H2,(H,19,21)(H,22,23)/t11?,12-/m0/s1
InChIKeyRTQXVPPHCKFDIW-KIYNQFGBSA-N
MW362.37 g/mol
LogP3.07
Rot. Bonds6

About [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid

[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid (PubChem CID 66895304) has the molecular formula C15H17F3N2O3S and a molecular weight of 362.37 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid
PubChem CID66895304
Molecular FormulaC15H17F3N2O3S
Molecular Weight362.37 g/mol
Exact Mass362.09
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](CCSC(F)(F)F)C(=O)NC1CCc2ccccc21
InChIInChI=1S/C15H17F3N2O3S/c16-15(17,18)24-8-7-12(20-14(22)23)13(21)19-11-6-5-9-3-1-2-4-10(9)11/h1-4,11-12,20H,5-8H2,(H,19,21)(H,22,23)/t11?,12-/m0/s1
InChIKeyRTQXVPPHCKFDIW-KIYNQFGBSA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid with MolForge

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Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium
CID 59253807
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 94519727
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide
CID 95321430
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
CID 14511478
N-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-2-phenylacetamide
CID 110882312
5-(2,3-dihydro-1H-inden-1-ylamino)-3-methyl-5-oxopentanoic acid
CID 55155027
(2S)-2-amino-N-(2,3-dihydro-1H-inden-1-yl)-3-phenylpropanamide
CID 61156315
(2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide
CID 102509178
N-(2,3-dihydro-1H-inden-1-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78932004
N-[1-oxo-3-phenyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
CID 4783472
4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 11698310
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid (CID 66895304) is [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid is O=C(O)N[C@@H](CCSC(F)(F)F)C(=O)NC1CCc2ccccc21.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid?
The InChIKey is RTQXVPPHCKFDIW-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H17F3N2O3S/c16-15(17,18)24-8-7-12(20-14(22)23)13(21)19-11-6-5-9-3-1-2-4-10(9)11/h1-4,11-12,20H,5-8H2,(H,19,21)(H,22,23)/t11?,12-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid?
[(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid has a molecular weight of 362.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-1-ylamino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]carbamic acid is sourced from PubChem (CID 66895304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).