2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C25H31N5O7 — CID 22659517

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C25H31N5O7/c1-14(25(36)37)28-23(34)19(11-15-5-3-2-4-6-15)30-24(35)20(12-16-7-9-17(31)10-8-16)29-22(33)18(26)13-21(27)32/h2-10,14,18-20,31H,11-13,26H2,1H3,(H2,27,32)(H,28,34)(H,29,33)(H,30,35)(H,36,37)
InChIKeyFOYDOHSVDYOEHI-UHFFFAOYSA-N
MW513.55 g/mol
LogP-1.06
Rot. Bonds13

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 22659517) has the molecular formula C25H31N5O7 and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID22659517
Molecular FormulaC25H31N5O7
Molecular Weight513.55 g/mol
Exact Mass513.22
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C25H31N5O7/c1-14(25(36)37)28-23(34)19(11-15-5-3-2-4-6-15)30-24(35)20(12-16-7-9-17(31)10-8-16)29-22(33)18(26)13-21(27)32/h2-10,14,18-20,31H,11-13,26H2,1H3,(H2,27,32)(H,28,34)(H,29,33)(H,30,35)(H,36,37)
InChIKeyFOYDOHSVDYOEHI-UHFFFAOYSA-N
XLogP-1.06
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 5-1.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 19955212
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71379751
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 71379764
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 22660017
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 22657641
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22657581
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22654733
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22659917
3-amino-4-[[1-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253748
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18239985
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10093280
4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18301793

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 22659517) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is FOYDOHSVDYOEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O7/c1-14(25(36)37)28-23(34)19(11-15-5-3-2-4-6-15)30-24(35)20(12-16-7-9-17(31)10-8-16)29-22(33)18(26)13-21(27)32/h2-10,14,18-20,31H,11-13,26H2,1H3,(H2,27,32)(H,28,34)(H,29,33)(H,30,35)(H,36,37).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 513.55 g/mol, XLogP of -1.06, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 22659517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).