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

C24H38N4O6 — CID 22701670

IUPAC2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C24H38N4O6/c1-6-13(3)19(25)23(32)27-18(12-16-8-10-17(29)11-9-16)22(31)26-15(5)21(30)28-20(24(33)34)14(4)7-2/h8-11,13-15,18-20,29H,6-7,12,25H2,1-5H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34)
InChIKeyPYTHKTWHOJJNST-UHFFFAOYSA-N
MW478.59 g/mol
LogP0.91
Rot. Bonds13

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

2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid (PubChem CID 22701670) has the molecular formula C24H38N4O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid
PubChem CID22701670
Molecular FormulaC24H38N4O6
Molecular Weight478.59 g/mol
Exact Mass478.28
IUPAC Name2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C24H38N4O6/c1-6-13(3)19(25)23(32)27-18(12-16-8-10-17(29)11-9-16)22(31)26-15(5)21(30)28-20(24(33)34)14(4)7-2/h8-11,13-15,18-20,29H,6-7,12,25H2,1-5H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34)
InChIKeyPYTHKTWHOJJNST-UHFFFAOYSA-N
XLogP0.91
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 50.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22701680
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18745465
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 22701677
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18295022
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18253697
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18500975
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid
CID 22701664
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 22701979
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18502181
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18295760
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 22701975
(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 61173060

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid (CID 22701670) is 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid is CCC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid?
The InChIKey is PYTHKTWHOJJNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O6/c1-6-13(3)19(25)23(32)27-18(12-16-8-10-17(29)11-9-16)22(31)26-15(5)21(30)28-20(24(33)34)14(4)7-2/h8-11,13-15,18-20,29H,6-7,12,25H2,1-5H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34).
What are the key properties of 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid?
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid has a molecular weight of 478.59 g/mol, XLogP of 0.91, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 22701670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).