4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C22H32N4O8 — CID 19952208

IUPAC4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C22H32N4O8/c1-12(2)9-17(21(33)24-11-19(30)31)26-22(34)16(7-8-18(28)29)25-20(32)15(23)10-13-3-5-14(27)6-4-13/h3-6,12,15-17,27H,7-11,23H2,1-2H3,(H,24,33)(H,25,32)(H,26,34)(H,28,29)(H,30,31)
InChIKeyNVVRWOFIRQXSRF-UHFFFAOYSA-N
MW480.52 g/mol
LogP-0.66
Rot. Bonds14

About 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 19952208) has the molecular formula C22H32N4O8 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID19952208
Molecular FormulaC22H32N4O8
Molecular Weight480.52 g/mol
Exact Mass480.22
IUPAC Name4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C22H32N4O8/c1-12(2)9-17(21(33)24-11-19(30)31)26-22(34)16(7-8-18(28)29)25-20(32)15(23)10-13-3-5-14(27)6-4-13/h3-6,12,15-17,27H,7-11,23H2,1-2H3,(H,24,33)(H,25,32)(H,26,34)(H,28,29)(H,30,31)
InChIKeyNVVRWOFIRQXSRF-UHFFFAOYSA-N
XLogP-0.66
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 5-0.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 19952152
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 19952011
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18232038
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 19954083
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 19952327
5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19952207
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 19950129
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 19952310
4-(2-aminopropanoylamino)-5-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18234934
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18301641
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19954091

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 19952208) is 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is NVVRWOFIRQXSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O8/c1-12(2)9-17(21(33)24-11-19(30)31)26-22(34)16(7-8-18(28)29)25-20(32)15(23)10-13-3-5-14(27)6-4-13/h3-6,12,15-17,27H,7-11,23H2,1-2H3,(H,24,33)(H,25,32)(H,26,34)(H,28,29)(H,30,31).
What are the key properties of 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 480.52 g/mol, XLogP of -0.66, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19952208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).