4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C19H26N4O8 — CID 18234934

IUPAC4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C19H26N4O8/c1-10(20)17(29)22-13(6-7-15(25)26)19(31)23-14(18(30)21-9-16(27)28)8-11-2-4-12(24)5-3-11/h2-5,10,13-14,24H,6-9,20H2,1H3,(H,21,30)(H,22,29)(H,23,31)(H,25,26)(H,27,28)
InChIKeyYQHOVSUJJZROSW-UHFFFAOYSA-N
MW438.44 g/mol
LogP-1.68
Rot. Bonds12

About 4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18234934) has the molecular formula C19H26N4O8 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18234934
Molecular FormulaC19H26N4O8
Molecular Weight438.44 g/mol
Exact Mass438.18
IUPAC Name4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C19H26N4O8/c1-10(20)17(29)22-13(6-7-15(25)26)19(31)23-14(18(30)21-9-16(27)28)8-11-2-4-12(24)5-3-11/h2-5,10,13-14,24H,6-9,20H2,1H3,(H,21,30)(H,22,29)(H,23,31)(H,25,26)(H,27,28)
InChIKeyYQHOVSUJJZROSW-UHFFFAOYSA-N
XLogP-1.68
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 5-1.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18239792
2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18234932
4-(2-aminopropanoylamino)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18218358
4-(2-aminopropanoylamino)-5-[[4-carboxy-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18234688
4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18234940
4-amino-5-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696959
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 19952208
2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18234937
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18240111
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 19952011
4-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18234292
3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249266

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18234934) is 4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is YQHOVSUJJZROSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O8/c1-10(20)17(29)22-13(6-7-15(25)26)19(31)23-14(18(30)21-9-16(27)28)8-11-2-4-12(24)5-3-11/h2-5,10,13-14,24H,6-9,20H2,1H3,(H,21,30)(H,22,29)(H,23,31)(H,25,26)(H,27,28).
What are the key properties of 4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 438.44 g/mol, XLogP of -1.68, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18234934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).