2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C19H27N5O8 — CID 19950075

IUPAC2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C19H27N5O8/c1-9(22-17(29)12(20)6-10-2-4-11(26)5-3-10)16(28)23-13(7-15(21)27)18(30)24-14(8-25)19(31)32/h2-5,9,12-14,25-26H,6-8,20H2,1H3,(H2,21,27)(H,22,29)(H,23,28)(H,24,30)(H,31,32)
InChIKeyJLXDAJLFCHUMLT-UHFFFAOYSA-N
MW453.45 g/mol
LogP-3.31
Rot. Bonds12

About 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19950075) has the molecular formula C19H27N5O8 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
PubChem CID19950075
Molecular FormulaC19H27N5O8
Molecular Weight453.45 g/mol
Exact Mass453.19
IUPAC Name2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C19H27N5O8/c1-9(22-17(29)12(20)6-10-2-4-11(26)5-3-10)16(28)23-13(7-15(21)27)18(30)24-14(8-25)19(31)32/h2-5,9,12-14,25-26H,6-8,20H2,1H3,(H2,21,27)(H,22,29)(H,23,28)(H,24,30)(H,31,32)
InChIKeyJLXDAJLFCHUMLT-UHFFFAOYSA-N
XLogP-3.31
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 5-3.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 19950816
2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 19950810
2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 19950070
4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18231883
2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 19955212
6-amino-2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]hexanoic acid
CID 19950071
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18744353
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18233749
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 19950813
2-[[4-amino-2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 19954430
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175949524

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 19950075) is 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is JLXDAJLFCHUMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O8/c1-9(22-17(29)12(20)6-10-2-4-11(26)5-3-10)16(28)23-13(7-15(21)27)18(30)24-14(8-25)19(31)32/h2-5,9,12-14,25-26H,6-8,20H2,1H3,(H2,21,27)(H,22,29)(H,23,28)(H,24,30)(H,31,32).
What are the key properties of 2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 453.45 g/mol, XLogP of -3.31, 12 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-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19950075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).