(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid

C21H23NO2 — CID 139640706

IUPAC(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid
SMILESC[C@@]1(CN[C@H](CC(=O)O)c2ccc3ccccc3c2)C=CC=CC1
InChIInChI=1S/C21H23NO2/c1-21(11-5-2-6-12-21)15-22-19(14-20(23)24)18-10-9-16-7-3-4-8-17(16)13-18/h2-11,13,19,22H,12,14-15H2,1H3,(H,23,24)/t19-,21-/m1/s1
InChIKeyQGAAETUGZIGPOD-TZIWHRDSSA-N
MW321.42 g/mol
LogP4.47
Rot. Bonds6

About (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid

(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 139640706) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid
PubChem CID139640706
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid
SMILESC[C@@]1(CN[C@H](CC(=O)O)c2ccc3ccccc3c2)C=CC=CC1
InChIInChI=1S/C21H23NO2/c1-21(11-5-2-6-12-21)15-22-19(14-20(23)24)18-10-9-16-7-3-4-8-17(16)13-18/h2-11,13,19,22H,12,14-15H2,1H3,(H,23,24)/t19-,21-/m1/s1
InChIKeyQGAAETUGZIGPOD-TZIWHRDSSA-N
XLogP4.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
(3R)-3-[[(2R)-2-hydroxy-2-naphthalen-2-ylethyl]amino]butanoic acid
CID 125470025
3-(1-naphthalen-2-ylethylamino)propanoic acid
CID 43087222
N-(2-amino-1-naphthalen-2-ylethyl)-3-methylbutanamide
CID 120567667
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
(3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 167739374
4-hydroxy-3-(methylamino)-4-naphthalen-2-ylbutanoic acid
CID 82348116
(3R)-3-amino-3-naphthalen-2-ylpropanoic acid;hydrochloride
CID 127263273
(2-acetamido-2-naphthalen-2-ylethyl)phosphonic acid
CID 71145120
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-naphthalen-2-ylacetic acid
CID 120543523
4-methyl-2-naphthalen-2-ylpentanoic acid
CID 54477032
N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]benzamide
CID 58633293

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid (CID 139640706) is (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid is C[C@@]1(CN[C@H](CC(=O)O)c2ccc3ccccc3c2)C=CC=CC1.
What is the InChIKey of (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is QGAAETUGZIGPOD-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21(11-5-2-6-12-21)15-22-19(14-20(23)24)18-10-9-16-7-3-4-8-17(16)13-18/h2-11,13,19,22H,12,14-15H2,1H3,(H,23,24)/t19-,21-/m1/s1.
What are the key properties of (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid?
(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 321.42 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 139640706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).