2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol

C19H25NO6 — CID 174617851

IUPAC2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol
SMILESCC(C)(C)c1cccc(O)c1O.NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H14O2.C9H11NO4/c1-10(2,3)7-5-4-6-8(11)9(7)12;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h4-6,11-12H,1-3H3;1-2,4,6,11-12H,3,10H2,(H,13,14)
InChIKeyVPFOXGQVUGPTNS-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.45
Rot. Bonds3

About 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol

2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol (PubChem CID 174617851) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol.

Molecular Properties

Compound Name2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol
PubChem CID174617851
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol
SMILESCC(C)(C)c1cccc(O)c1O.NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H14O2.C9H11NO4/c1-10(2,3)7-5-4-6-8(11)9(7)12;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h4-6,11-12H,1-3H3;1-2,4,6,11-12H,3,10H2,(H,13,14)
InChIKeyVPFOXGQVUGPTNS-UHFFFAOYSA-N
XLogP2.45
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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CID 157307595
CID 175932180
CID 175932180
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CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
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CID 175952352
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
CID 174893743
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine
CID 67737535
2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid
CID 84799729
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
CID 175207309

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol?
The IUPAC name of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol (CID 174617851) is 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol.
What is the SMILES notation for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol?
The canonical SMILES for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol is CC(C)(C)c1cccc(O)c1O.NC(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol?
The InChIKey is VPFOXGQVUGPTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.C9H11NO4/c1-10(2,3)7-5-4-6-8(11)9(7)12;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h4-6,11-12H,1-3H3;1-2,4,6,11-12H,3,10H2,(H,13,14).
What are the key properties of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol?
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol has a molecular weight of 363.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol is sourced from PubChem (CID 174617851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).