3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C18H24N4O9 — CID 19951512

IUPAC3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C18H24N4O9/c19-11(5-9-1-3-10(24)4-2-9)16(29)21-12(6-14(25)26)18(31)22-13(8-23)17(30)20-7-15(27)28/h1-4,11-13,23-24H,5-8,19H2,(H,20,30)(H,21,29)(H,22,31)(H,25,26)(H,27,28)
InChIKeyZUZDRGYNRVMUGN-UHFFFAOYSA-N
MW440.41 g/mol
LogP-3.10
Rot. Bonds12

About 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 19951512) has the molecular formula C18H24N4O9 and a molecular weight of 440.41 g/mol. Its IUPAC name is 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID19951512
Molecular FormulaC18H24N4O9
Molecular Weight440.41 g/mol
Exact Mass440.15
IUPAC Name3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C18H24N4O9/c19-11(5-9-1-3-10(24)4-2-9)16(29)21-12(6-14(25)26)18(31)22-13(8-23)17(30)20-7-15(27)28/h1-4,11-13,23-24H,5-8,19H2,(H,20,30)(H,21,29)(H,22,31)(H,25,26)(H,27,28)
InChIKeyZUZDRGYNRVMUGN-UHFFFAOYSA-N
XLogP-3.10
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.41
LogP ≤ 5-3.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18743467
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18232127
3-amino-4-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18254053
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18744345
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 19951510
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 19951363
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18742668
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18309749
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 19951480
3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18239792
2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 19950813
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 19952208

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 19951512) is 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)O.
What is the InChIKey of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZUZDRGYNRVMUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O9/c19-11(5-9-1-3-10(24)4-2-9)16(29)21-12(6-14(25)26)18(31)22-13(8-23)17(30)20-7-15(27)28/h1-4,11-13,23-24H,5-8,19H2,(H,20,30)(H,21,29)(H,22,31)(H,25,26)(H,27,28).
What are the key properties of 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 440.41 g/mol, XLogP of -3.10, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19951512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).