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

C13H22N2O4S — CID 63770014

IUPAC(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N1C2CCC1CC(O)C2)C(=O)O
InChIInChI=1S/C13H22N2O4S/c1-20-5-4-11(12(17)18)14-13(19)15-8-2-3-9(15)7-10(16)6-8/h8-11,16H,2-7H2,1H3,(H,14,19)(H,17,18)/t8?,9?,10?,11-/m0/s1
InChIKeyQUJBFSDDFNIVLX-QUBJWBRDSA-N
MW302.40 g/mol
LogP0.89
Rot. Bonds5

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

(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 63770014) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID63770014
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N1C2CCC1CC(O)C2)C(=O)O
InChIInChI=1S/C13H22N2O4S/c1-20-5-4-11(12(17)18)14-13(19)15-8-2-3-9(15)7-10(16)6-8/h8-11,16H,2-7H2,1H3,(H,14,19)(H,17,18)/t8?,9?,10?,11-/m0/s1
InChIKeyQUJBFSDDFNIVLX-QUBJWBRDSA-N
XLogP0.89
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]hexanoic acid
CID 107146118
(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylpentanoic acid
CID 63768250
(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61191560
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63770011
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
(2R)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-3-methylbutanoic acid
CID 79010368
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
(2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61216337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 63770014) is (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[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-methylsulfanylbutanoic acid?
The InChIKey is QUJBFSDDFNIVLX-QUBJWBRDSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-20-5-4-11(12(17)18)14-13(19)15-8-2-3-9(15)7-10(16)6-8/h8-11,16H,2-7H2,1H3,(H,14,19)(H,17,18)/t8?,9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 302.40 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-methylsulfanylbutanoic acid is sourced from PubChem (CID 63770014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).