2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid

C22H32N4O8 — CID 19950218

IUPAC2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H32N4O8/c1-11(2)8-16(21(32)26-17(22(33)34)10-18(28)29)25-19(30)12(3)24-20(31)15(23)9-13-4-6-14(27)7-5-13/h4-7,11-12,15-17,27H,8-10,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,32)(H,28,29)(H,33,34)
InChIKeyRZRSIBSKMJFUPK-UHFFFAOYSA-N
MW480.52 g/mol
LogP-0.66
Rot. Bonds13

About 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid

2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid (PubChem CID 19950218) has the molecular formula C22H32N4O8 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid
PubChem CID19950218
Molecular FormulaC22H32N4O8
Molecular Weight480.52 g/mol
Exact Mass480.22
IUPAC Name2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H32N4O8/c1-11(2)8-16(21(32)26-17(22(33)34)10-18(28)29)25-19(30)12(3)24-20(31)15(23)9-13-4-6-14(27)7-5-13/h4-7,11-12,15-17,27H,8-10,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,32)(H,28,29)(H,33,34)
InChIKeyRZRSIBSKMJFUPK-UHFFFAOYSA-N
XLogP-0.66
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
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

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

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Related Compounds

2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 19950816
2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 19950070
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 19950109
4-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 19954043
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 19953986
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19954187
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-methylpentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 19954083
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 19954001
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 175961371
2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
CID 19950142
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid (CID 19950218) is 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid is CC(C)CC(NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid?
The InChIKey is RZRSIBSKMJFUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O8/c1-11(2)8-16(21(32)26-17(22(33)34)10-18(28)29)25-19(30)12(3)24-20(31)15(23)9-13-4-6-14(27)7-5-13/h4-7,11-12,15-17,27H,8-10,23H2,1-3H3,(H,24,31)(H,25,30)(H,26,32)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid?
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid has a molecular weight of 480.52 g/mol, XLogP of -0.66, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 19950218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).