(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride

C23H29ClN2O6 — CID 127025904

IUPAC(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride
SMILESCOc1ccc2c(c1NC(=O)[C@@H](N)CO)CCC=C2c1cc(OC)c(OC)c(OC)c1.Cl
InChIInChI=1S/C23H28N2O6.ClH/c1-28-18-9-8-15-14(13-10-19(29-2)22(31-4)20(11-13)30-3)6-5-7-16(15)21(18)25-23(27)17(24)12-26;/h6,8-11,17,26H,5,7,12,24H2,1-4H3,(H,25,27);1H/t17-;/m0./s1
InChIKeyZHFDWFVSKMDRME-LMOVPXPDSA-N
MW464.95 g/mol
LogP2.78
Rot. Bonds8

About (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride

(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride (PubChem CID 127025904) has the molecular formula C23H29ClN2O6 and a molecular weight of 464.95 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride
PubChem CID127025904
Molecular FormulaC23H29ClN2O6
Molecular Weight464.95 g/mol
Exact Mass464.17
IUPAC Name(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride
SMILESCOc1ccc2c(c1NC(=O)[C@@H](N)CO)CCC=C2c1cc(OC)c(OC)c(OC)c1.Cl
InChIInChI=1S/C23H28N2O6.ClH/c1-28-18-9-8-15-14(13-10-19(29-2)22(31-4)20(11-13)30-3)6-5-7-16(15)21(18)25-23(27)17(24)12-26;/h6,8-11,17,26H,5,7,12,24H2,1-4H3,(H,25,27);1H/t17-;/m0./s1
InChIKeyZHFDWFVSKMDRME-LMOVPXPDSA-N
XLogP2.78
TPSA112.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride (CID 127025904) is (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride is COc1ccc2c(c1NC(=O)[C@@H](N)CO)CCC=C2c1cc(OC)c(OC)c(OC)c1.Cl.
What is the InChIKey of (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride?
The InChIKey is ZHFDWFVSKMDRME-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H28N2O6.ClH/c1-28-18-9-8-15-14(13-10-19(29-2)22(31-4)20(11-13)30-3)6-5-7-16(15)21(18)25-23(27)17(24)12-26;/h6,8-11,17,26H,5,7,12,24H2,1-4H3,(H,25,27);1H/t17-;/m0./s1.
What are the key properties of (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride?
(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride has a molecular weight of 464.95 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride is sourced from PubChem (CID 127025904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).