benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate

C17H19NO5 — CID 175247547

IUPACbenzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1ccc(O)c(O)c1.O=Cc1ccccc1
InChIInChI=1S/C10H13NO4.C7H6O/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6;8-6-7-4-2-1-3-5-7/h2-3,5,7,12-13H,4,11H2,1H3;1-6H
InChIKeyMMLXEEQXRSOMLO-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.64
Rot. Bonds4

About benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate

benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 175247547) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namebenzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID175247547
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namebenzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1ccc(O)c(O)c1.O=Cc1ccccc1
InChIInChI=1S/C10H13NO4.C7H6O/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6;8-6-7-4-2-1-3-5-7/h2-3,5,7,12-13H,4,11H2,1H3;1-6H
InChIKeyMMLXEEQXRSOMLO-UHFFFAOYSA-N
XLogP1.64
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate
CID 87405102
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
phenyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propaneperoxoate
CID 57052469
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
methyl 2-amino-3-(4-hydroxy-3-iodophenyl)propanoate;hydrochloride
CID 19873283
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate (CID 175247547) is benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate is COC(=O)C(N)Cc1ccc(O)c(O)c1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is MMLXEEQXRSOMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4.C7H6O/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6;8-6-7-4-2-1-3-5-7/h2-3,5,7,12-13H,4,11H2,1H3;1-6H.
What are the key properties of benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate?
benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 317.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 175247547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).