(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one

C19H26N2O3S — CID 10893816

IUPAC(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H](N)Cc1ccccc1)[C@@H]3C2
InChIInChI=1S/C19H26N2O3S/c1-18(2)14-8-9-19(18)12-25(23,24)21(16(19)11-14)17(22)15(20)10-13-6-4-3-5-7-13/h3-7,14-16H,8-12,20H2,1-2H3/t14-,15+,16-,19-/m1/s1
InChIKeyUVWPGJOIMSANMO-YYAJDYIMSA-N
MW362.50 g/mol
LogP1.92
Rot. Bonds3

About (2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one

(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one (PubChem CID 10893816) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is (2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
PubChem CID10893816
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H](N)Cc1ccccc1)[C@@H]3C2
InChIInChI=1S/C19H26N2O3S/c1-18(2)14-8-9-19(18)12-25(23,24)21(16(19)11-14)17(22)15(20)10-13-6-4-3-5-7-13/h3-7,14-16H,8-12,20H2,1-2H3/t14-,15+,16-,19-/m1/s1
InChIKeyUVWPGJOIMSANMO-YYAJDYIMSA-N
XLogP1.92
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one
CID 134926428
(2S,5S)-2-benzyl-1,6-bis[(5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(2-methylprop-2-enyl)hex-3-ene-1,6-dione
CID 123820803
(2S)-2-[bis(methylsulfanyl)methylideneamino]-1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one
CID 14430225
(2R)-2-benzyl-3-[bis(methylsulfanyl)methylideneamino]-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
CID 11583849
(2R)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-2-(phenylmethoxyamino)butan-1-one
CID 11144277
(2R)-2-amino-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one
CID 59001010
(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-2-(phenylmethoxyamino)pentan-1-one
CID 134870502
(2S,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 10872540
(2R)-2-[bis(methylsulfanyl)methylideneamino]-3,3-dideuterio-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenyl(1,2-13C2)propan-1-one
CID 15966940
lithium;2-benzyl-3-(benzylamino)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-phenylpropan-1-one;2-benzyl-3-(benzylamino)-3-phenylpropanoic acid;ethane;hydroxide
CID 161131070
(1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 10429508
2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 175687904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one (CID 10893816) is (2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H](N)Cc1ccccc1)[C@@H]3C2.
What is the InChIKey of (2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one?
The InChIKey is UVWPGJOIMSANMO-YYAJDYIMSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-18(2)14-8-9-19(18)12-25(23,24)21(16(19)11-14)17(22)15(20)10-13-6-4-3-5-7-13/h3-7,14-16H,8-12,20H2,1-2H3/t14-,15+,16-,19-/m1/s1.
What are the key properties of (2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one?
(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one has a molecular weight of 362.50 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 10893816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).