(1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid

C18H28N2O3 — CID 167424934

IUPAC(1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)O)C1(CC1)C3
InChIInChI=1S/C18H28N2O3/c1-17(2,3)14(19)15(21)20-8-10-9-6-11(18(7-9)4-5-18)12(10)13(20)16(22)23/h9-14H,4-8,19H2,1-3H3,(H,22,23)/t9-,10+,11-,12+,13-,14+/m0/s1
InChIKeyZMDNNEQXDFPXMZ-AJSWTNHPSA-N
MW320.43 g/mol
LogP1.71
Rot. Bonds2

About (1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid

(1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid (PubChem CID 167424934) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid
PubChem CID167424934
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)O)C1(CC1)C3
InChIInChI=1S/C18H28N2O3/c1-17(2,3)14(19)15(21)20-8-10-9-6-11(18(7-9)4-5-18)12(10)13(20)16(22)23/h9-14H,4-8,19H2,1-3H3,(H,22,23)/t9-,10+,11-,12+,13-,14+/m0/s1
InChIKeyZMDNNEQXDFPXMZ-AJSWTNHPSA-N
XLogP1.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid with MolForge

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Related Compounds

3-(2-amino-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 123207942
(1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid
CID 170165825
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113353486
1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103929460
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158610
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 168776357
(1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3-cyclopropyl-3-methylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxylic acid
CID 167425114
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
CID 169193302
(1R,2S,5S)-3-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169194187
methyl 3-(2-amino-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76533160
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpiperidine-2-carboxylic acid
CID 104921851
(3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
CID 70331424

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid?
The IUPAC name of (1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid (CID 167424934) is (1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid?
The canonical SMILES for (1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid is CC(C)(C)[C@H](N)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)O)C1(CC1)C3.
What is the InChIKey of (1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid?
The InChIKey is ZMDNNEQXDFPXMZ-AJSWTNHPSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-17(2,3)14(19)15(21)20-8-10-9-6-11(18(7-9)4-5-18)12(10)13(20)16(22)23/h9-14H,4-8,19H2,1-3H3,(H,22,23)/t9-,10+,11-,12+,13-,14+/m0/s1.
What are the key properties of (1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid?
(1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid has a molecular weight of 320.43 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid is sourced from PubChem (CID 167424934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).