(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

C13H18N2O7 — CID 57368433

IUPAC(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C4H7NO4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;5-2(4(8)9)1-3(6)7/h1-4,8,11H,5,10H2,(H,12,13);2H,1,5H2,(H,6,7)(H,8,9)/t8-;2-/m00/s1
InChIKeyHBBVDTCKIJRNTE-VWURTLBMSA-N
MW314.29 g/mol
LogP-0.78
Rot. Bonds6

About (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 57368433) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
PubChem CID57368433
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C4H7NO4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;5-2(4(8)9)1-3(6)7/h1-4,8,11H,5,10H2,(H,12,13);2H,1,5H2,(H,6,7)(H,8,9)/t8-;2-/m00/s1
InChIKeyHBBVDTCKIJRNTE-VWURTLBMSA-N
XLogP-0.78
TPSA184.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid (CID 57368433) is (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid is N[C@@H](CC(=O)O)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is HBBVDTCKIJRNTE-VWURTLBMSA-N. The full InChI is InChI=1S/C9H11NO3.C4H7NO4/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;5-2(4(8)9)1-3(6)7/h1-4,8,11H,5,10H2,(H,12,13);2H,1,5H2,(H,6,7)(H,8,9)/t8-;2-/m00/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 314.29 g/mol, XLogP of -0.78, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 57368433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).