2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

C21H31N5O8 — CID 19952718

IUPAC2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(C)O)C(=O)O
InChIInChI=1S/C21H31N5O8/c1-10(21(33)34)24-20(32)17(11(2)27)26-19(31)15(7-8-16(23)29)25-18(30)14(22)9-12-3-5-13(28)6-4-12/h3-6,10-11,14-15,17,27-28H,7-9,22H2,1-2H3,(H2,23,29)(H,24,32)(H,25,30)(H,26,31)(H,33,34)
InChIKeyMTJURLZFLCTKDW-UHFFFAOYSA-N
MW481.51 g/mol
LogP-2.53
Rot. Bonds13

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

2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (PubChem CID 19952718) has the molecular formula C21H31N5O8 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
PubChem CID19952718
Molecular FormulaC21H31N5O8
Molecular Weight481.51 g/mol
Exact Mass481.22
IUPAC Name2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(C)O)C(=O)O
InChIInChI=1S/C21H31N5O8/c1-10(21(33)34)24-20(32)17(11(2)27)26-19(31)15(7-8-16(23)29)25-18(30)14(22)9-12-3-5-13(28)6-4-12/h3-6,10-11,14-15,17,27-28H,7-9,22H2,1-2H3,(H2,23,29)(H,24,32)(H,25,30)(H,26,31)(H,33,34)
InChIKeyMTJURLZFLCTKDW-UHFFFAOYSA-N
XLogP-2.53
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 5-2.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 19952414
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 19952731
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 19952714
(2S,3S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 71351195
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10031880
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19955307
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11571169
5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479100
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19954908
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18484289
2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18747830
(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 11700462

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (CID 19952718) is 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is CC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
The InChIKey is MTJURLZFLCTKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O8/c1-10(21(33)34)24-20(32)17(11(2)27)26-19(31)15(7-8-16(23)29)25-18(30)14(22)9-12-3-5-13(28)6-4-12/h3-6,10-11,14-15,17,27-28H,7-9,22H2,1-2H3,(H2,23,29)(H,24,32)(H,25,30)(H,26,31)(H,33,34).
What are the key properties of 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid has a molecular weight of 481.51 g/mol, XLogP of -2.53, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 19952718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).