(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C19H30N2O5 — CID 170165696

IUPAC(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)C(NC(=O)CC1CCOC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C19H30N2O5/c1-10(2)15(20-13(22)7-11-5-6-26-9-11)17(23)21-8-12-14(19(12,3)4)16(21)18(24)25/h10-12,14-16H,5-9H2,1-4H3,(H,20,22)(H,24,25)/t11?,12-,14-,15?,16-/m0/s1
InChIKeyASIGSWKSIRYSBF-TWAPPHLBSA-N
MW366.46 g/mol
LogP1.12
Rot. Bonds6

About (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 170165696) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID170165696
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Name(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)C(NC(=O)CC1CCOC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C19H30N2O5/c1-10(2)15(20-13(22)7-11-5-6-26-9-11)17(23)21-8-12-14(19(12,3)4)16(21)18(24)25/h10-12,14-16H,5-9H2,1-4H3,(H,20,22)(H,24,25)/t11?,12-,14-,15?,16-/m0/s1
InChIKeyASIGSWKSIRYSBF-TWAPPHLBSA-N
XLogP1.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Related Compounds

methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169194360
(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169194373
(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-(2-methylpropanoylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174185947
6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167813
6,6-dimethyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167815
methyl (1R,2S,5S)-3-[(2S)-3-cyclopropyl-2-[[(3S)-oxolane-3-carbonyl]amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169193204
3-[3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174185938
(1R,2S,5S)-3-[(2S)-2-(3-hydroxypropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169193738
(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174232778
N-(1-methylcyclopropyl)-2-[(3R)-oxolan-3-yl]acetamide
CID 130676396
4-cyclopropyl-3-[[(1R,2S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
CID 58606334
N-[(1R)-1-cyanoethyl]-2-[(3R)-oxolan-3-yl]acetamide
CID 130710840

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 170165696) is (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)C(NC(=O)CC1CCOC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is ASIGSWKSIRYSBF-TWAPPHLBSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-10(2)15(20-13(22)7-11-5-6-26-9-11)17(23)21-8-12-14(19(12,3)4)16(21)18(24)25/h10-12,14-16H,5-9H2,1-4H3,(H,20,22)(H,24,25)/t11?,12-,14-,15?,16-/m0/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-[[2-(oxolan-3-yl)acetyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 170165696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).