(2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid

C20H29N3O3 — CID 23997158

IUPAC(2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc(CNC2CN3CCC2CC3)c1)C(=O)O
InChIInChI=1S/C20H29N3O3/c1-13(2)18(20(25)26)22-19(24)16-5-3-4-14(10-16)11-21-17-12-23-8-6-15(17)7-9-23/h3-5,10,13,15,17-18,21H,6-9,11-12H2,1-2H3,(H,22,24)(H,25,26)/t17?,18-/m0/s1
InChIKeyCQNGSCZSGJFLRJ-ZVAWYAOSSA-N
MW359.47 g/mol
LogP1.71
Rot. Bonds7

About (2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 23997158) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID23997158
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc(CNC2CN3CCC2CC3)c1)C(=O)O
InChIInChI=1S/C20H29N3O3/c1-13(2)18(20(25)26)22-19(24)16-5-3-4-14(10-16)11-21-17-12-23-8-6-15(17)7-9-23/h3-5,10,13,15,17-18,21H,6-9,11-12H2,1-2H3,(H,22,24)(H,25,26)/t17?,18-/m0/s1
InChIKeyCQNGSCZSGJFLRJ-ZVAWYAOSSA-N
XLogP1.71
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid (CID 23997158) is (2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cccc(CNC2CN3CCC2CC3)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is CQNGSCZSGJFLRJ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-13(2)18(20(25)26)22-19(24)16-5-3-4-14(10-16)11-21-17-12-23-8-6-15(17)7-9-23/h3-5,10,13,15,17-18,21H,6-9,11-12H2,1-2H3,(H,22,24)(H,25,26)/t17?,18-/m0/s1.
What are the key properties of (2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 359.47 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 23997158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).