bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)

C48H68N4O16 — CID 157337826

IUPACbis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
SMILESCOC(=O)C[C@@H](N)c1ccc(OC)c(OC)c1.COC(=O)C[C@@H](N)c1ccc(OC)c(OC)c1.COC(=O)C[C@H](N)c1ccc(OC)c(OC)c1.COC(=O)C[C@H](N)c1ccc(OC)c(OC)c1
InChIInChI=1S/4C12H17NO4/c4*1-15-10-5-4-8(6-11(10)16-2)9(13)7-12(14)17-3/h4*4-6,9H,7,13H2,1-3H3/t4*9-/m1100/s1
InChIKeyBGAWATZWJAGGEW-OZUSETIQSA-N
MW957.08 g/mol
LogP5.07
Rot. Bonds20

About bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)

bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate) (PubChem CID 157337826) has the molecular formula C48H68N4O16 and a molecular weight of 957.08 g/mol. Its IUPAC name is bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate).

Molecular Properties

Compound Namebis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
PubChem CID157337826
Molecular FormulaC48H68N4O16
Molecular Weight957.08 g/mol
Exact Mass956.46
IUPAC Namebis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
SMILESCOC(=O)C[C@@H](N)c1ccc(OC)c(OC)c1.COC(=O)C[C@@H](N)c1ccc(OC)c(OC)c1.COC(=O)C[C@H](N)c1ccc(OC)c(OC)c1.COC(=O)C[C@H](N)c1ccc(OC)c(OC)c1
InChIInChI=1S/4C12H17NO4/c4*1-15-10-5-4-8(6-11(10)16-2)9(13)7-12(14)17-3/h4*4-6,9H,7,13H2,1-3H3/t4*9-/m1100/s1
InChIKeyBGAWATZWJAGGEW-OZUSETIQSA-N
XLogP5.07
TPSA283.12 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.08
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-3-(4-methoxy-3-methylphenyl)propanoate
CID 62132611
methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride
CID 171241570
methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
CID 82348525
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
CID 7131802
methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate
CID 171238957
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
3-amino-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 170875743
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
4-amino-4-(3,4-dimethoxyphenyl)butanamide
CID 60862827

Frequently Asked Questions

What is the IUPAC name of bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)?
The IUPAC name of bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate) (CID 157337826) is bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate).
What is the SMILES notation for bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)?
The canonical SMILES for bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate) is COC(=O)C[C@@H](N)c1ccc(OC)c(OC)c1.COC(=O)C[C@@H](N)c1ccc(OC)c(OC)c1.COC(=O)C[C@H](N)c1ccc(OC)c(OC)c1.COC(=O)C[C@H](N)c1ccc(OC)c(OC)c1.
What is the InChIKey of bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)?
The InChIKey is BGAWATZWJAGGEW-OZUSETIQSA-N. The full InChI is InChI=1S/4C12H17NO4/c4*1-15-10-5-4-8(6-11(10)16-2)9(13)7-12(14)17-3/h4*4-6,9H,7,13H2,1-3H3/t4*9-/m1100/s1.
What are the key properties of bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)?
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate) has a molecular weight of 957.08 g/mol, XLogP of 5.07, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate) is sourced from PubChem (CID 157337826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).