methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate

C11H15NO4 — CID 70879837

IUPACmethyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
SMILESCOC(=O)CC(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO4/c1-16-11(15)6-8(12)4-7-2-3-9(13)10(14)5-7/h2-3,5,8,13-14H,4,6,12H2,1H3
InChIKeyBCUGXPGGRJAQTN-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.53
Rot. Bonds4

About methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate

methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate (PubChem CID 70879837) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
PubChem CID70879837
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
SMILESCOC(=O)CC(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO4/c1-16-11(15)6-8(12)4-7-2-3-9(13)10(14)5-7/h2-3,5,8,13-14H,4,6,12H2,1H3
InChIKeyBCUGXPGGRJAQTN-UHFFFAOYSA-N
XLogP0.53
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 176729148
methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate
CID 68773139
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578
methyl 3-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoate
CID 82351473
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
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 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate
CID 82351441
4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride
CID 170891857
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
difluoromethyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 77228618

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate?
The IUPAC name of methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate (CID 70879837) is methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate.
What is the SMILES notation for methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate?
The canonical SMILES for methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate is COC(=O)CC(N)Cc1ccc(O)c(O)c1.
What is the InChIKey of methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate?
The InChIKey is BCUGXPGGRJAQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-16-11(15)6-8(12)4-7-2-3-9(13)10(14)5-7/h2-3,5,8,13-14H,4,6,12H2,1H3.
What are the key properties of methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate?
methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate has a molecular weight of 225.24 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate is sourced from PubChem (CID 70879837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).