2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

C20H28N4O9 — CID 18240048

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C20H28N4O9/c1-9(21)17(29)22-13(7-11-3-5-12(26)6-4-11)18(30)24-16(10(2)25)19(31)23-14(20(32)33)8-15(27)28/h3-6,9-10,13-14,16,25-26H,7-8,21H2,1-2H3,(H,22,29)(H,23,31)(H,24,30)(H,27,28)(H,32,33)
InChIKeyMBDHZIPBXZNCFA-UHFFFAOYSA-N
MW468.46 g/mol
LogP-2.32
Rot. Bonds12

About 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (PubChem CID 18240048) has the molecular formula C20H28N4O9 and a molecular weight of 468.46 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
PubChem CID18240048
Molecular FormulaC20H28N4O9
Molecular Weight468.46 g/mol
Exact Mass468.19
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C20H28N4O9/c1-9(21)17(29)22-13(7-11-3-5-12(26)6-4-11)18(30)24-16(10(2)25)19(31)23-14(20(32)33)8-15(27)28/h3-6,9-10,13-14,16,25-26H,7-8,21H2,1-2H3,(H,22,29)(H,23,31)(H,24,30)(H,27,28)(H,32,33)
InChIKeyMBDHZIPBXZNCFA-UHFFFAOYSA-N
XLogP-2.32
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 5-2.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 145453703
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18239304
(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 145453710
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 78225251
2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 22259633
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18240483
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 57368144
(3S)-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 177409870
(3S)-3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 101154135
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 22703978
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 19951538
3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 18239800

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (CID 18240048) is 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
The InChIKey is MBDHZIPBXZNCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O9/c1-9(21)17(29)22-13(7-11-3-5-12(26)6-4-11)18(30)24-16(10(2)25)19(31)23-14(20(32)33)8-15(27)28/h3-6,9-10,13-14,16,25-26H,7-8,21H2,1-2H3,(H,22,29)(H,23,31)(H,24,30)(H,27,28)(H,32,33).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid has a molecular weight of 468.46 g/mol, XLogP of -2.32, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18240048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).