(2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid

C21H22N2O7 — CID 139640464

IUPAC(2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid
SMILESN[C@@H](CC(=O)[C@@](Cc1ccccc1)(NC(=O)Cc1ccc(O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H22N2O7/c22-16(19(27)28)11-17(25)21(20(29)30,12-14-4-2-1-3-5-14)23-18(26)10-13-6-8-15(24)9-7-13/h1-9,16,24H,10-12,22H2,(H,23,26)(H,27,28)(H,29,30)/t16-,21+/m0/s1
InChIKeyZVUQUEPSBUSPRI-HRAATJIYSA-N
MW414.41 g/mol
LogP0.49
Rot. Bonds10

About (2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid

(2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid (PubChem CID 139640464) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is (2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid.

Molecular Properties

Compound Name(2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid
PubChem CID139640464
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name(2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid
SMILESN[C@@H](CC(=O)[C@@](Cc1ccccc1)(NC(=O)Cc1ccc(O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H22N2O7/c22-16(19(27)28)11-17(25)21(20(29)30,12-14-4-2-1-3-5-14)23-18(26)10-13-6-8-15(24)9-7-13/h1-9,16,24H,10-12,22H2,(H,23,26)(H,27,28)(H,29,30)/t16-,21+/m0/s1
InChIKeyZVUQUEPSBUSPRI-HRAATJIYSA-N
XLogP0.49
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174518472
2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 61262622
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanamide
CID 67854900
2-aminoacetic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 66894742
(2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride
CID 67791111
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 57368433
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(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-phenylpropanoic acid;2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
CID 121320325
2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid
CID 150346240
(2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid
CID 68843476

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid?
The IUPAC name of (2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid (CID 139640464) is (2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid.
What is the SMILES notation for (2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid?
The canonical SMILES for (2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid is N[C@@H](CC(=O)[C@@](Cc1ccccc1)(NC(=O)Cc1ccc(O)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid?
The InChIKey is ZVUQUEPSBUSPRI-HRAATJIYSA-N. The full InChI is InChI=1S/C21H22N2O7/c22-16(19(27)28)11-17(25)21(20(29)30,12-14-4-2-1-3-5-14)23-18(26)10-13-6-8-15(24)9-7-13/h1-9,16,24H,10-12,22H2,(H,23,26)(H,27,28)(H,29,30)/t16-,21+/m0/s1.
What are the key properties of (2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid?
(2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid has a molecular weight of 414.41 g/mol, XLogP of 0.49, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid is sourced from PubChem (CID 139640464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).