2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C21H32N4O7 — CID 18238727

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(C)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H32N4O7/c1-4-11(2)17(25-19(29)16(10-26)24-18(28)12(3)22)20(30)23-15(21(31)32)9-13-5-7-14(27)8-6-13/h5-8,11-12,15-17,26-27H,4,9-10,22H2,1-3H3,(H,23,30)(H,24,28)(H,25,29)(H,31,32)
InChIKeyVOHIWQJKIMLGRC-UHFFFAOYSA-N
MW452.51 g/mol
LogP-1.14
Rot. Bonds12

About 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18238727) has the molecular formula C21H32N4O7 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18238727
Molecular FormulaC21H32N4O7
Molecular Weight452.51 g/mol
Exact Mass452.23
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(C)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H32N4O7/c1-4-11(2)17(25-19(29)16(10-26)24-18(28)12(3)22)20(30)23-15(21(31)32)9-13-5-7-14(27)8-6-13/h5-8,11-12,15-17,26-27H,4,9-10,22H2,1-3H3,(H,23,30)(H,24,28)(H,25,29)(H,31,32)
InChIKeyVOHIWQJKIMLGRC-UHFFFAOYSA-N
XLogP-1.14
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 5-1.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18239920
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18237934
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18236523
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 19953892
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18297774
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18236525
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18239304
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19953797
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 56643765
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19951802
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18295599
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 19953977

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18238727) is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCC(C)C(NC(=O)C(CO)NC(=O)C(C)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is VOHIWQJKIMLGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O7/c1-4-11(2)17(25-19(29)16(10-26)24-18(28)12(3)22)20(30)23-15(21(31)32)9-13-5-7-14(27)8-6-13/h5-8,11-12,15-17,26-27H,4,9-10,22H2,1-3H3,(H,23,30)(H,24,28)(H,25,29)(H,31,32).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 452.51 g/mol, XLogP of -1.14, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18238727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).