2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid

C31H31NO3 — CID 126683755

IUPAC2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc([C@@H]2C[C@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1
InChIInChI=1S/C31H31NO3/c1-20(31(33)34)22-14-16-24(17-15-22)29-18-25(35-30-13-6-5-11-28(29)30)19-32-21(2)26-12-7-9-23-8-3-4-10-27(23)26/h3-17,20-21,25,29,32H,18-19H2,1-2H3,(H,33,34)/t20?,21-,25-,29+/m1/s1
InChIKeySTRZFVVICFSUSQ-RPXSMPRBSA-N
MW465.59 g/mol
LogP6.66
Rot. Bonds7

About 2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid

2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid (PubChem CID 126683755) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid
PubChem CID126683755
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Name2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc([C@@H]2C[C@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1
InChIInChI=1S/C31H31NO3/c1-20(31(33)34)22-14-16-24(17-15-22)29-18-25(35-30-13-6-5-11-28(29)30)19-32-21(2)26-12-7-9-23-8-3-4-10-27(23)26/h3-17,20-21,25,29,32H,18-19H2,1-2H3,(H,33,34)/t20?,21-,25-,29+/m1/s1
InChIKeySTRZFVVICFSUSQ-RPXSMPRBSA-N
XLogP6.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic 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

3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 71730609
2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327
2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid
CID 126683698
methyl 2-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683852
3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677387
4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123506825
2-[[2-methyl-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoyl]amino]acetic acid;hydrochloride
CID 71730219
4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123375843
(1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine
CID 166661434
methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate
CID 138677292
4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683713

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid (CID 126683755) is 2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid is CC(C(=O)O)c1ccc([C@@H]2C[C@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1.
What is the InChIKey of 2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid?
The InChIKey is STRZFVVICFSUSQ-RPXSMPRBSA-N. The full InChI is InChI=1S/C31H31NO3/c1-20(31(33)34)22-14-16-24(17-15-22)29-18-25(35-30-13-6-5-11-28(29)30)19-32-21(2)26-12-7-9-23-8-3-4-10-27(23)26/h3-17,20-21,25,29,32H,18-19H2,1-2H3,(H,33,34)/t20?,21-,25-,29+/m1/s1.
What are the key properties of 2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid?
2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid has a molecular weight of 465.59 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 126683755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).