bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride

C21H26ClNO6 — CID 155891056

IUPACbis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride
SMILESCOc1ccc(COC(=O)CCC(N)C(=O)OCc2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C21H25NO6.ClH/c1-25-17-7-3-15(4-8-17)13-27-20(23)12-11-19(22)21(24)28-14-16-5-9-18(26-2)10-6-16;/h3-10,19H,11-14,22H2,1-2H3;1H
InChIKeyHNAVMOKVZFMXTN-UHFFFAOYSA-N
MW423.89 g/mol
LogP3.02
Rot. Bonds10

About bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride

bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride (PubChem CID 155891056) has the molecular formula C21H26ClNO6 and a molecular weight of 423.89 g/mol. Its IUPAC name is bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride.

Molecular Properties

Compound Namebis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride
PubChem CID155891056
Molecular FormulaC21H26ClNO6
Molecular Weight423.89 g/mol
Exact Mass423.14
IUPAC Namebis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride
SMILESCOc1ccc(COC(=O)CCC(N)C(=O)OCc2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C21H25NO6.ClH/c1-25-17-7-3-15(4-8-17)13-27-20(23)12-11-19(22)21(24)28-14-16-5-9-18(26-2)10-6-16;/h3-10,19H,11-14,22H2,1-2H3;1H
InChIKeyHNAVMOKVZFMXTN-UHFFFAOYSA-N
XLogP3.02
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
CID 61302709
(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
CID 61304102
(2S)-2-amino-8-[(4-methoxyphenyl)methoxy]-8-oxooctanoic acid
CID 153255398
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
5-O-[(4-methoxyphenyl)methyl] 1-O-prop-2-enyl 2-hydroxypentanedioate
CID 69143601
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465

Frequently Asked Questions

What is the IUPAC name of bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride?
The IUPAC name of bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride (CID 155891056) is bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride.
What is the SMILES notation for bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride?
The canonical SMILES for bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride is COc1ccc(COC(=O)CCC(N)C(=O)OCc2ccc(OC)cc2)cc1.Cl.
What is the InChIKey of bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride?
The InChIKey is HNAVMOKVZFMXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6.ClH/c1-25-17-7-3-15(4-8-17)13-27-20(23)12-11-19(22)21(24)28-14-16-5-9-18(26-2)10-6-16;/h3-10,19H,11-14,22H2,1-2H3;1H.
What are the key properties of bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride?
bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride has a molecular weight of 423.89 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride is sourced from PubChem (CID 155891056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).