4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C20H28N4O9 — CID 22698935

IUPAC4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C20H28N4O9/c1-10(20(32)33)22-18(30)14(8-11-2-4-12(26)5-3-11)23-19(31)15(9-25)24-17(29)13(21)6-7-16(27)28/h2-5,10,13-15,25-26H,6-9,21H2,1H3,(H,22,30)(H,23,31)(H,24,29)(H,27,28)(H,32,33)
InChIKeyKGISGYIGYWSTRC-UHFFFAOYSA-N
MW468.46 g/mol
LogP-2.32
Rot. Bonds13

About 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22698935) has the molecular formula C20H28N4O9 and a molecular weight of 468.46 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22698935
Molecular FormulaC20H28N4O9
Molecular Weight468.46 g/mol
Exact Mass468.19
IUPAC Name4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)O
InChIInChI=1S/C20H28N4O9/c1-10(20(32)33)22-18(30)14(8-11-2-4-12(26)5-3-11)23-19(31)15(9-25)24-17(29)13(21)6-7-16(27)28/h2-5,10,13-15,25-26H,6-9,21H2,1H3,(H,22,30)(H,23,31)(H,24,29)(H,27,28)(H,32,33)
InChIKeyKGISGYIGYWSTRC-UHFFFAOYSA-N
XLogP-2.32
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 5-2.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 46935581
4-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478325
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696967
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18262819
4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266385
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700150
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18483994
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18483119
(4S)-4-amino-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 154585534
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
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10093280
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71419122

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22698935) is 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)O.
What is the InChIKey of 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KGISGYIGYWSTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O9/c1-10(20(32)33)22-18(30)14(8-11-2-4-12(26)5-3-11)23-19(31)15(9-25)24-17(29)13(21)6-7-16(27)28/h2-5,10,13-15,25-26H,6-9,21H2,1H3,(H,22,30)(H,23,31)(H,24,29)(H,27,28)(H,32,33).
What are the key properties of 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 468.46 g/mol, XLogP of -2.32, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22698935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).