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

C29H27NO3 — CID 71730609

IUPAC3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
SMILESC[C@@H](NC[C@H]1C[C@@H](c2cccc(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12
InChIInChI=1S/C29H27NO3/c1-19(24-14-7-9-20-8-2-3-12-25(20)24)30-18-23-17-27(26-13-4-5-15-28(26)33-23)21-10-6-11-22(16-21)29(31)32/h2-16,19,23,27,30H,17-18H2,1H3,(H,31,32)/t19-,23-,27+/m1/s1
InChIKeyOCWBNSLJIBBCIA-PSNDRKBRSA-N
MW437.54 g/mol
LogP6.17
Rot. Bonds6

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

3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (PubChem CID 71730609) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
PubChem CID71730609
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
SMILESC[C@@H](NC[C@H]1C[C@@H](c2cccc(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12
InChIInChI=1S/C29H27NO3/c1-19(24-14-7-9-20-8-2-3-12-25(20)24)30-18-23-17-27(26-13-4-5-15-28(26)33-23)21-10-6-11-22(16-21)29(31)32/h2-16,19,23,27,30H,17-18H2,1H3,(H,31,32)/t19-,23-,27+/m1/s1
InChIKeyOCWBNSLJIBBCIA-PSNDRKBRSA-N
XLogP6.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid with MolForge

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Related Compounds

4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123375843
3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677387
2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327
2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid
CID 126683755
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
methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate
CID 138677292
methyl 2-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
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
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
3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123408753
(1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine
CID 166661434

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The IUPAC name of 3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (CID 71730609) is 3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.
What is the SMILES notation for 3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The canonical SMILES for 3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is C[C@@H](NC[C@H]1C[C@@H](c2cccc(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.
What is the InChIKey of 3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The InChIKey is OCWBNSLJIBBCIA-PSNDRKBRSA-N. The full InChI is InChI=1S/C29H27NO3/c1-19(24-14-7-9-20-8-2-3-12-25(20)24)30-18-23-17-27(26-13-4-5-15-28(26)33-23)21-10-6-11-22(16-21)29(31)32/h2-16,19,23,27,30H,17-18H2,1H3,(H,31,32)/t19-,23-,27+/m1/s1.
What are the key properties of 3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid has a molecular weight of 437.54 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is sourced from PubChem (CID 71730609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).