(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C13H20N2O5 — CID 129094814

IUPAC(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2CC2C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C13H20N2O5/c1-6(2)10(14-13(19)20-3)11(16)15-8-4-7(8)5-9(15)12(17)18/h6-10H,4-5H2,1-3H3,(H,14,19)(H,17,18)/t7?,8-,9+,10+/m1/s1
InChIKeyIGFKMIYUDVZVBK-ZWBYMXEOSA-N
MW284.31 g/mol
LogP0.44
Rot. Bonds4

About (1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 129094814) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID129094814
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2CC2C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C13H20N2O5/c1-6(2)10(14-13(19)20-3)11(16)15-8-4-7(8)5-9(15)12(17)18/h6-10H,4-5H2,1-3H3,(H,14,19)(H,17,18)/t7?,8-,9+,10+/m1/s1
InChIKeyIGFKMIYUDVZVBK-ZWBYMXEOSA-N
XLogP0.44
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid with MolForge

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Related Compounds

(1R,3R,5R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 118305256
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,5R)-3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 58185298
(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90137543
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
methyl N-[(2S)-3-methyl-1-oxo-1-(2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)butan-2-yl]carbamate
CID 67989788
methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 58300269
methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 66831134
1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 66620290
5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
methyl N-[1-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70673549
methyl N-[(2S)-1-[(1R)-3-[5-[4-[4-[2-[(5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130410339
(1R,3S,5R)-2-[(2R)-2-hydroxy-4,4-dimethylpentanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 91407589

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 129094814) is (1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is COC(=O)N[C@H](C(=O)N1[C@@H]2CC2C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is IGFKMIYUDVZVBK-ZWBYMXEOSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-6(2)10(14-13(19)20-3)11(16)15-8-4-7(8)5-9(15)12(17)18/h6-10H,4-5H2,1-3H3,(H,14,19)(H,17,18)/t7?,8-,9+,10+/m1/s1.
What are the key properties of (1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 129094814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).