6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C18H30N2O5 — CID 170167813

IUPAC6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2C(C1C(=O)O)C2(C)C
InChIInChI=1S/C18H30N2O5/c1-9(2)12(19-16(24)25-17(3,4)5)14(21)20-8-10-11(18(10,6)7)13(20)15(22)23/h9-13H,8H2,1-7H3,(H,19,24)(H,22,23)/t10?,11?,12-,13?/m0/s1
InChIKeyAASVPSULZSNHLH-ARAJFMJPSA-N
MW354.45 g/mol
LogP2.10
Rot. Bonds4

About 6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 170167813) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is 6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID170167813
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2C(C1C(=O)O)C2(C)C
InChIInChI=1S/C18H30N2O5/c1-9(2)12(19-16(24)25-17(3,4)5)14(21)20-8-10-11(18(10,6)7)13(20)15(22)23/h9-13H,8H2,1-7H3,(H,19,24)(H,22,23)/t10?,11?,12-,13?/m0/s1
InChIKeyAASVPSULZSNHLH-ARAJFMJPSA-N
XLogP2.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Related Compounds

6,6-dimethyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167815
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-(2-methylpropanoylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174185947
tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 21017664
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
3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016377
(1R,2S,5S)-3-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169194206
(1R,2S,5S)-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169193290
tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271
3-[3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174185938
methyl (1R,2S,5S)-3-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167482049
(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174232778

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 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) is 6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2C(C1C(=O)O)C2(C)C.
What is the InChIKey of 6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is AASVPSULZSNHLH-ARAJFMJPSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-9(2)12(19-16(24)25-17(3,4)5)14(21)20-8-10-11(18(10,6)7)13(20)15(22)23/h9-13H,8H2,1-7H3,(H,19,24)(H,22,23)/t10?,11?,12-,13?/m0/s1.
What are the key properties of 6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 170167813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).