bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid

C23H32N4O9 — CID 67572518

IUPACbis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](N)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/2C9H11NO3.C5H10N2O3/c2*10-8(9(12)13)5-6-1-3-7(11)4-2-6;6-3(5(9)10)1-2-4(7)8/h2*1-4,8,11H,5,10H2,(H,12,13);3H,1-2,6H2,(H2,7,8)(H,9,10)/t2*8-;3-/m000/s1
InChIKeyYPFQNEFRUGDITQ-WPILNZLSSA-N
MW508.53 g/mol
LogP-0.64
Rot. Bonds10

About bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid

bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid (PubChem CID 67572518) has the molecular formula C23H32N4O9 and a molecular weight of 508.53 g/mol. Its IUPAC name is bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid.

Molecular Properties

Compound Namebis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid
PubChem CID67572518
Molecular FormulaC23H32N4O9
Molecular Weight508.53 g/mol
Exact Mass508.22
IUPAC Namebis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](N)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/2C9H11NO3.C5H10N2O3/c2*10-8(9(12)13)5-6-1-3-7(11)4-2-6;6-3(5(9)10)1-2-4(7)8/h2*1-4,8,11H,5,10H2,(H,12,13);3H,1-2,6H2,(H2,7,8)(H,9,10)/t2*8-;3-/m000/s1
InChIKeyYPFQNEFRUGDITQ-WPILNZLSSA-N
XLogP-0.64
TPSA273.51 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 5-0.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;bis((2S)-2,5-diamino-5-oxopentanoic acid)
CID 23525132
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 70284210
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
(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;hydrate
CID 66692874
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;benzene;pentanamide
CID 174626271

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid?
The IUPAC name of bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid (CID 67572518) is bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid.
What is the SMILES notation for bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid?
The canonical SMILES for bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid is NC(=O)CC[C@H](N)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid?
The InChIKey is YPFQNEFRUGDITQ-WPILNZLSSA-N. The full InChI is InChI=1S/2C9H11NO3.C5H10N2O3/c2*10-8(9(12)13)5-6-1-3-7(11)4-2-6;6-3(5(9)10)1-2-4(7)8/h2*1-4,8,11H,5,10H2,(H,12,13);3H,1-2,6H2,(H2,7,8)(H,9,10)/t2*8-;3-/m000/s1.
What are the key properties of bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid?
bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid has a molecular weight of 508.53 g/mol, XLogP of -0.64, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid is sourced from PubChem (CID 67572518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).