(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid

C13H17NO6 — CID 175952352

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H11NO4.C4H6O2/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-3(2)4(5)6/h1-2,4,6,11-12H,3,10H2,(H,13,14);1H2,2H3,(H,5,6)/t6-;/m0./s1
InChIKeyCNFFUAVTVOLDMQ-RGMNGODLSA-N
MW283.28 g/mol
LogP0.70
Rot. Bonds4

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid (PubChem CID 175952352) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
PubChem CID175952352
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H11NO4.C4H6O2/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-3(2)4(5)6/h1-2,4,6,11-12H,3,10H2,(H,13,14);1H2,2H3,(H,5,6)/t6-;/m0./s1
InChIKeyCNFFUAVTVOLDMQ-RGMNGODLSA-N
XLogP0.70
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
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
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
CID 175207309
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 146627663
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;3-tert-butylbenzene-1,2-diol
CID 174617851
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;5,10-diethylphenazine
CID 67737535
(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 145267669

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid (CID 175952352) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid?
The InChIKey is CNFFUAVTVOLDMQ-RGMNGODLSA-N. The full InChI is InChI=1S/C9H11NO4.C4H6O2/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-3(2)4(5)6/h1-2,4,6,11-12H,3,10H2,(H,13,14);1H2,2H3,(H,5,6)/t6-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid has a molecular weight of 283.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 175952352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).