2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid

C21H31N5O8 — CID 19952414

IUPAC2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C21H31N5O8/c1-10(18(30)26-17(11(2)27)21(33)34)24-20(32)15(7-8-16(23)29)25-19(31)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,25,31)(H,26,30)(H,33,34)
InChIKeyAJXNGEIQFNZHGO-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]propanoylamino]-3-hydroxybutanoic acid

2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (PubChem CID 19952414) 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]propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
PubChem CID19952414
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]propanoylamino]-3-hydroxybutanoic acid
SMILESCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C21H31N5O8/c1-10(18(30)26-17(11(2)27)21(33)34)24-20(32)15(7-8-16(23)29)25-19(31)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,25,31)(H,26,30)(H,33,34)
InChIKeyAJXNGEIQFNZHGO-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]-3-hydroxybutanoyl]amino]propanoic acid
CID 19952718
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 19952714
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19955307
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19954908
2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
CID 19950142
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 19950231
(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 145457199
(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
2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 19950251
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18239861
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 19952731
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 145458621

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (CID 19952414) is 2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid is CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is AJXNGEIQFNZHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O8/c1-10(18(30)26-17(11(2)27)21(33)34)24-20(32)15(7-8-16(23)29)25-19(31)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,25,31)(H,26,30)(H,33,34).
What are the key properties of 2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?
2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic 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]propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19952414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).