(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid

C13H20N2O6 — CID 63770011

IUPAC(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N1C2CCC1CC(O)C2)C(=O)O
InChIInChI=1S/C13H20N2O6/c1-21-11(17)6-10(12(18)19)14-13(20)15-7-2-3-8(15)5-9(16)4-7/h7-10,16H,2-6H2,1H3,(H,14,20)(H,18,19)/t7?,8?,9?,10-/m0/s1
InChIKeyGZUKBMFMTGREBD-VVIYDGDNSA-N
MW300.31 g/mol
LogP-0.30
Rot. Bonds4

About (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63770011) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63770011
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N1C2CCC1CC(O)C2)C(=O)O
InChIInChI=1S/C13H20N2O6/c1-21-11(17)6-10(12(18)19)14-13(20)15-7-2-3-8(15)5-9(16)4-7/h7-10,16H,2-6H2,1H3,(H,14,20)(H,18,19)/t7?,8?,9?,10-/m0/s1
InChIKeyGZUKBMFMTGREBD-VVIYDGDNSA-N
XLogP-0.30
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid (CID 63770011) is (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)N1C2CCC1CC(O)C2)C(=O)O.
What is the InChIKey of (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is GZUKBMFMTGREBD-VVIYDGDNSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-21-11(17)6-10(12(18)19)14-13(20)15-7-2-3-8(15)5-9(16)4-7/h7-10,16H,2-6H2,1H3,(H,14,20)(H,18,19)/t7?,8?,9?,10-/m0/s1.
What are the key properties of (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 300.31 g/mol, XLogP of -0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63770011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).