4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

C22H26N4O6 — CID 18223386

IUPAC4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H26N4O6/c23-16(10-13-4-2-1-3-5-13)20(29)25-17(11-14-6-8-15(27)9-7-14)21(30)26-18(22(31)32)12-19(24)28/h1-9,16-18,27H,10-12,23H2,(H2,24,28)(H,25,29)(H,26,30)(H,31,32)
InChIKeyGTMSCDVFQLNEOY-UHFFFAOYSA-N
MW442.47 g/mol
LogP-0.57
Rot. Bonds11

About 4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18223386) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
PubChem CID18223386
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H26N4O6/c23-16(10-13-4-2-1-3-5-13)20(29)25-17(11-14-6-8-15(27)9-7-14)21(30)26-18(22(31)32)12-19(24)28/h1-9,16-18,27H,10-12,23H2,(H2,24,28)(H,25,29)(H,26,30)(H,31,32)
InChIKeyGTMSCDVFQLNEOY-UHFFFAOYSA-N
XLogP-0.57
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 5-0.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18232090
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 145458794
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457156
4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18231883
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 19955218
3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247676
4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18301793
2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 19955212
5-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18223390
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 22659620

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 18223386) is 4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is GTMSCDVFQLNEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c23-16(10-13-4-2-1-3-5-13)20(29)25-17(11-14-6-8-15(27)9-7-14)21(30)26-18(22(31)32)12-19(24)28/h1-9,16-18,27H,10-12,23H2,(H2,24,28)(H,25,29)(H,26,30)(H,31,32).
What are the key properties of 4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 442.47 g/mol, XLogP of -0.57, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18223386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).