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

C23H34N4O8 — CID 18266385

IUPAC4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C23H34N4O8/c1-4-12(2)19(27-20(31)16(24)9-10-18(29)30)22(33)26-17(21(32)25-13(3)23(34)35)11-14-5-7-15(28)8-6-14/h5-8,12-13,16-17,19,28H,4,9-11,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35)
InChIKeyAMOUSBSNTZYEIT-UHFFFAOYSA-N
MW494.55 g/mol
LogP-0.27
Rot. Bonds14

About 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

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 (PubChem CID 18266385) has the molecular formula C23H34N4O8 and a molecular weight of 494.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18266385
Molecular FormulaC23H34N4O8
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Name4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C23H34N4O8/c1-4-12(2)19(27-20(31)16(24)9-10-18(29)30)22(33)26-17(21(32)25-13(3)23(34)35)11-14-5-7-15(28)8-6-14/h5-8,12-13,16-17,19,28H,4,9-11,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35)
InChIKeyAMOUSBSNTZYEIT-UHFFFAOYSA-N
XLogP-0.27
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 5-0.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266403
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 22699883
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18258434
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
4-amino-5-[[1-[[5-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266163
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18480735
2-[[4-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-methylpentanoic acid
CID 18484063
(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 102411532
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 19997486
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 100955564
4-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478325
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18262819

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-methyl-1-oxopentan-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-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18266385) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is AMOUSBSNTZYEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O8/c1-4-12(2)19(27-20(31)16(24)9-10-18(29)30)22(33)26-17(21(32)25-13(3)23(34)35)11-14-5-7-15(28)8-6-14/h5-8,12-13,16-17,19,28H,4,9-11,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 494.55 g/mol, XLogP of -0.27, 14 rotatable bonds, 7 hydrogen bond donors, and 7 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-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18266385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).