3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C24H28N4O9 — CID 19951363

IUPAC3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H28N4O9/c25-17(9-13-1-5-15(29)6-2-13)22(34)28-18(11-21(32)33)23(35)26-12-20(31)27-19(24(36)37)10-14-3-7-16(30)8-4-14/h1-8,17-19,29-30H,9-12,25H2,(H,26,35)(H,27,31)(H,28,34)(H,32,33)(H,36,37)
InChIKeyXYNUSGRHJZKKGV-UHFFFAOYSA-N
MW516.51 g/mol
LogP-1.14
Rot. Bonds13

About 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 19951363) has the molecular formula C24H28N4O9 and a molecular weight of 516.51 g/mol. Its IUPAC name is 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID19951363
Molecular FormulaC24H28N4O9
Molecular Weight516.51 g/mol
Exact Mass516.19
IUPAC Name3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H28N4O9/c25-17(9-13-1-5-15(29)6-2-13)22(34)28-18(11-21(32)33)23(35)26-12-20(31)27-19(24(36)37)10-14-3-7-16(30)8-4-14/h1-8,17-19,29-30H,9-12,25H2,(H,26,35)(H,27,31)(H,28,34)(H,32,33)(H,36,37)
InChIKeyXYNUSGRHJZKKGV-UHFFFAOYSA-N
XLogP-1.14
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 5-1.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-aminopropanoylamino)-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18233932
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 19952155
3-[(2-aminoacetyl)amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18486094
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 19952858
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]butanedioic acid
CID 10147468
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 19951748
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
3-amino-4-[[1-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250653
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19954532
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 19951749
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 19951304

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 19951363) is 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is XYNUSGRHJZKKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O9/c25-17(9-13-1-5-15(29)6-2-13)22(34)28-18(11-21(32)33)23(35)26-12-20(31)27-19(24(36)37)10-14-3-7-16(30)8-4-14/h1-8,17-19,29-30H,9-12,25H2,(H,26,35)(H,27,31)(H,28,34)(H,32,33)(H,36,37).
What are the key properties of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 516.51 g/mol, XLogP of -1.14, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19951363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).