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

C15H20N2O9 — CID 145267669

IUPAC(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H11NO4.C6H9NO5/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-3(8)7-4(6(11)12)2-5(9)10/h1-2,4,6,11-12H,3,10H2,(H,13,14);4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t6-;4-/m00/s1
InChIKeyGILBTZPEHPVUKE-FPAZSGHZSA-N
MW372.33 g/mol
LogP-0.90
Rot. Bonds7

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

(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 145267669) has the molecular formula C15H20N2O9 and a molecular weight of 372.33 g/mol. Its IUPAC name is (2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID145267669
Molecular FormulaC15H20N2O9
Molecular Weight372.33 g/mol
Exact Mass372.12
IUPAC Name(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H11NO4.C6H9NO5/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-3(8)7-4(6(11)12)2-5(9)10/h1-2,4,6,11-12H,3,10H2,(H,13,14);4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t6-;4-/m00/s1
InChIKeyGILBTZPEHPVUKE-FPAZSGHZSA-N
XLogP-0.90
TPSA207.48 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.33
LogP ≤ 5-0.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

(2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 155167283
(2S)-2-acetamido-4-oxopentanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanal
CID 144798696
(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
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
CID 87689118
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid (CID 145267669) is (2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is GILBTZPEHPVUKE-FPAZSGHZSA-N. The full InChI is InChI=1S/C9H11NO4.C6H9NO5/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-3(8)7-4(6(11)12)2-5(9)10/h1-2,4,6,11-12H,3,10H2,(H,13,14);4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t6-;4-/m00/s1.
What are the key properties of (2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid?
(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 372.33 g/mol, XLogP of -0.90, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 145267669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).