(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride

C24H30ClNO4 — CID 56841568

IUPAC(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride
SMILESCN[C@@H](C)[C@@H](O)c1ccccc1.COc1ccc2cc([C@H](C)C(=O)O)ccc2c1.Cl
InChIInChI=1S/C14H14O3.C10H15NO.ClH/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-9H,1-2H3,(H,15,16);3-8,10-12H,1-2H3;1H/t9-;8-,10+;/m00./s1
InChIKeyNYOFBYYMSBWSGG-UJBGRDQKSA-N
MW431.96 g/mol
LogP4.79
Rot. Bonds6

About (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride

(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride (PubChem CID 56841568) has the molecular formula C24H30ClNO4 and a molecular weight of 431.96 g/mol. Its IUPAC name is (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride
PubChem CID56841568
Molecular FormulaC24H30ClNO4
Molecular Weight431.96 g/mol
Exact Mass431.19
IUPAC Name(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride
SMILESCN[C@@H](C)[C@@H](O)c1ccccc1.COc1ccc2cc([C@H](C)C(=O)O)ccc2c1.Cl
InChIInChI=1S/C14H14O3.C10H15NO.ClH/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-9H,1-2H3,(H,15,16);3-8,10-12H,1-2H3;1H/t9-;8-,10+;/m00./s1
InChIKeyNYOFBYYMSBWSGG-UJBGRDQKSA-N
XLogP4.79
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[4-(2-Acetylaminoethyl)-6-methoxynaphth-2-yl]benzoic acid methyl ester
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CID 46888522
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride?
The IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride (CID 56841568) is (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride.
What is the SMILES notation for (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride?
The canonical SMILES for (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride is CN[C@@H](C)[C@@H](O)c1ccccc1.COc1ccc2cc([C@H](C)C(=O)O)ccc2c1.Cl.
What is the InChIKey of (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride?
The InChIKey is NYOFBYYMSBWSGG-UJBGRDQKSA-N. The full InChI is InChI=1S/C14H14O3.C10H15NO.ClH/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-9H,1-2H3,(H,15,16);3-8,10-12H,1-2H3;1H/t9-;8-,10+;/m00./s1.
What are the key properties of (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride?
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride has a molecular weight of 431.96 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride is sourced from PubChem (CID 56841568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).