2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

C21H30N6O8 — CID 18483994

IUPAC2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C21H30N6O8/c1-10(21(34)35)25-19(32)15(9-17(24)30)27-20(33)14(8-11-2-4-12(28)5-3-11)26-18(31)13(22)6-7-16(23)29/h2-5,10,13-15,28H,6-9,22H2,1H3,(H2,23,29)(H2,24,30)(H,25,32)(H,26,31)(H,27,33)(H,34,35)
InChIKeyAJEXBKOYZDYUIN-UHFFFAOYSA-N
MW494.51 g/mol
LogP-3.04
Rot. Bonds14

About 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 18483994) has the molecular formula C21H30N6O8 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
PubChem CID18483994
Molecular FormulaC21H30N6O8
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Name2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C21H30N6O8/c1-10(21(34)35)25-19(32)15(9-17(24)30)27-20(33)14(8-11-2-4-12(28)5-3-11)26-18(31)13(22)6-7-16(23)29/h2-5,10,13-15,28H,6-9,22H2,1H3,(H2,23,29)(H2,24,30)(H,25,32)(H,26,31)(H,27,33)(H,34,35)
InChIKeyAJEXBKOYZDYUIN-UHFFFAOYSA-N
XLogP-3.04
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 5-3.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid with MolForge

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Related Compounds

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-2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 18484016
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18483972
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 10282041
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18477930
2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 19955212
2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]propanoic acid
CID 18484174
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699780
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18483998
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-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699816
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18484336

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (CID 18483994) is 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is AJEXBKOYZDYUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O8/c1-10(21(34)35)25-19(32)15(9-17(24)30)27-20(33)14(8-11-2-4-12(28)5-3-11)26-18(31)13(22)6-7-16(23)29/h2-5,10,13-15,28H,6-9,22H2,1H3,(H2,23,29)(H2,24,30)(H,25,32)(H,26,31)(H,27,33)(H,34,35).
What are the key properties of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 494.51 g/mol, XLogP of -3.04, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 18483994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).