3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid

C19H26N4O9 — CID 18239800

IUPAC3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C19H26N4O9/c1-9(20)16(28)21-12(6-10-2-4-11(25)5-3-10)17(29)22-13(7-15(26)27)18(30)23-14(8-24)19(31)32/h2-5,9,12-14,24-25H,6-8,20H2,1H3,(H,21,28)(H,22,29)(H,23,30)(H,26,27)(H,31,32)
InChIKeyFETPJKOUVVHKBA-UHFFFAOYSA-N
MW454.44 g/mol
LogP-2.71
Rot. Bonds12

About 3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid

3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid (PubChem CID 18239800) has the molecular formula C19H26N4O9 and a molecular weight of 454.44 g/mol. Its IUPAC name is 3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
PubChem CID18239800
Molecular FormulaC19H26N4O9
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC Name3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C19H26N4O9/c1-9(20)16(28)21-12(6-10-2-4-11(25)5-3-10)17(29)22-13(7-15(26)27)18(30)23-14(8-24)19(31)32/h2-5,9,12-14,24-25H,6-8,20H2,1H3,(H,21,28)(H,22,29)(H,23,30)(H,26,27)(H,31,32)
InChIKeyFETPJKOUVVHKBA-UHFFFAOYSA-N
XLogP-2.71
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 5-2.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18233749
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 145453703
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18238891
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18239304
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 175857800
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 23195525
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
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18234932
3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18239792
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18239920
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18237313

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid (CID 18239800) is 3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid is CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?
The InChIKey is FETPJKOUVVHKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O9/c1-9(20)16(28)21-12(6-10-2-4-11(25)5-3-10)17(29)22-13(7-15(26)27)18(30)23-14(8-24)19(31)32/h2-5,9,12-14,24-25H,6-8,20H2,1H3,(H,21,28)(H,22,29)(H,23,30)(H,26,27)(H,31,32).
What are the key properties of 3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?
3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid has a molecular weight of 454.44 g/mol, XLogP of -2.71, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18239800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).