(2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid

C30H42FNO5 — CID 70370599

IUPAC(2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid
SMILESCOc1ccc(CCCN(C)CC[C@@H](OCC2CCc3cc(F)ccc3[C@@H]2C(C)C)C(=O)O)cc1OC
InChIInChI=1S/C30H42FNO5/c1-20(2)29-23(10-9-22-18-24(31)11-12-25(22)29)19-37-27(30(33)34)14-16-32(3)15-6-7-21-8-13-26(35-4)28(17-21)36-5/h8,11-13,17-18,20,23,27,29H,6-7,9-10,14-16,19H2,1-5H3,(H,33,34)/t23?,27-,29-/m1/s1
InChIKeyRNIZPAKCCPBSDY-AVDMRMMTSA-N
MW515.67 g/mol
LogP5.57
Rot. Bonds14

About (2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid

(2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid (PubChem CID 70370599) has the molecular formula C30H42FNO5 and a molecular weight of 515.67 g/mol. Its IUPAC name is (2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid.

Molecular Properties

Compound Name(2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid
PubChem CID70370599
Molecular FormulaC30H42FNO5
Molecular Weight515.67 g/mol
Exact Mass515.30
IUPAC Name(2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid
SMILESCOc1ccc(CCCN(C)CC[C@@H](OCC2CCc3cc(F)ccc3[C@@H]2C(C)C)C(=O)O)cc1OC
InChIInChI=1S/C30H42FNO5/c1-20(2)29-23(10-9-22-18-24(31)11-12-25(22)29)19-37-27(30(33)34)14-16-32(3)15-6-7-21-8-13-26(35-4)28(17-21)36-5/h8,11-13,17-18,20,23,27,29H,6-7,9-10,14-16,19H2,1-5H3,(H,33,34)/t23?,27-,29-/m1/s1
InChIKeyRNIZPAKCCPBSDY-AVDMRMMTSA-N
XLogP5.57
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.67
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid with MolForge

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Related Compounds

(2S)-4-[7-(1,3-benzothiazol-2-yl)heptyl-methylamino]-2-[[(1S)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid;hydrochloride
CID 70042468
[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate
CID 67936984
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]pentanoic acid
CID 67936209
(1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
CID 22844540
(1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
CID 54224681
(2R)-2-[(1R)-2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]pentanoic acid;hydrochloride
CID 70370363
[(1R,2R)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] acetate;hydrochloride
CID 67917070
4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride
CID 67936346
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid
CID 110161358
2-amino-5-(3,4-dimethoxyphenyl)pentanoic acid
CID 115005508
(1S,2S)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol;hydrochloride
CID 67936644

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid?
The IUPAC name of (2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid (CID 70370599) is (2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid.
What is the SMILES notation for (2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid?
The canonical SMILES for (2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid is COc1ccc(CCCN(C)CC[C@@H](OCC2CCc3cc(F)ccc3[C@@H]2C(C)C)C(=O)O)cc1OC.
What is the InChIKey of (2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid?
The InChIKey is RNIZPAKCCPBSDY-AVDMRMMTSA-N. The full InChI is InChI=1S/C30H42FNO5/c1-20(2)29-23(10-9-22-18-24(31)11-12-25(22)29)19-37-27(30(33)34)14-16-32(3)15-6-7-21-8-13-26(35-4)28(17-21)36-5/h8,11-13,17-18,20,23,27,29H,6-7,9-10,14-16,19H2,1-5H3,(H,33,34)/t23?,27-,29-/m1/s1.
What are the key properties of (2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid?
(2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid has a molecular weight of 515.67 g/mol, XLogP of 5.57, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(3,4-dimethoxyphenyl)propyl-methylamino]-2-[[(1R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]butanoic acid is sourced from PubChem (CID 70370599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).