3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid

C27H40N2O2 — CID 90268745

IUPAC3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid
SMILESCN(c1ccccc1CCC(=O)O)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C27H40N2O2/c1-28(26-11-3-2-8-21(26)12-13-27(30)31)24-17-22-9-5-10-23(18-24)29(22)25-15-19-6-4-7-20(14-19)16-25/h2-3,8,11,19-20,22-25H,4-7,9-10,12-18H2,1H3,(H,30,31)/t19-,20+,22-,23+,24?,25?
InChIKeyKVXBCVXRYBGHQC-MDBAFCTQSA-N
MW424.63 g/mol
LogP5.49
Rot. Bonds6

About 3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid

3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid (PubChem CID 90268745) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid
PubChem CID90268745
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid
SMILESCN(c1ccccc1CCC(=O)O)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C27H40N2O2/c1-28(26-11-3-2-8-21(26)12-13-27(30)31)24-17-22-9-5-10-23(18-24)29(22)25-15-19-6-4-7-20(14-19)16-25/h2-3,8,11,19-20,22-25H,4-7,9-10,12-18H2,1H3,(H,30,31)/t19-,20+,22-,23+,24?,25?
InChIKeyKVXBCVXRYBGHQC-MDBAFCTQSA-N
XLogP5.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid with MolForge

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Related Compounds

2-[2-[acetyl-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]-N-methylanilino]acetic acid
CID 90268729
3-[2-[acetyl-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]cyclohexa-1,5-dien-1-yl]propanoic acid
CID 123755524
2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid
CID 122548979
1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid
CID 90268770
3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid
CID 90268724
N-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-bromo-N-phenylacetamide;(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine;2-bromoacetyl bromide
CID 161087797
N-(2-bromophenyl)-N,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 58349735
3-[2-(diethylamino)phenyl]propanoic acid
CID 28807035
(4E)-4-[4-[(1R,5S)-9-[(5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 144657707
(1S,5R)-3-(N-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 70654382
N-[9-(3-bicyclo[3.3.1]nonanylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-N-phenylpropanamide
CID 123922608
3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid
CID 107274049

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid (CID 90268745) is 3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid is CN(c1ccccc1CCC(=O)O)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.
What is the InChIKey of 3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid?
The InChIKey is KVXBCVXRYBGHQC-MDBAFCTQSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-28(26-11-3-2-8-21(26)12-13-27(30)31)24-17-22-9-5-10-23(18-24)29(22)25-15-19-6-4-7-20(14-19)16-25/h2-3,8,11,19-20,22-25H,4-7,9-10,12-18H2,1H3,(H,30,31)/t19-,20+,22-,23+,24?,25?.
What are the key properties of 3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid?
3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid has a molecular weight of 424.63 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]phenyl]propanoic acid is sourced from PubChem (CID 90268745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).