2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C24H32N4O5 — CID 3648836

IUPAC2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H32N4O5/c25-13-5-4-8-19(26)22(30)27-20(14-16-6-2-1-3-7-16)23(31)28-21(24(32)33)15-17-9-11-18(29)12-10-17/h1-3,6-7,9-12,19-21,29H,4-5,8,13-15,25-26H2,(H,27,30)(H,28,31)(H,32,33)
InChIKeyCNKBMTKICGGSCQ-UHFFFAOYSA-N
MW456.54 g/mol
LogP0.69
Rot. Bonds13

About 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 3648836) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID3648836
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H32N4O5/c25-13-5-4-8-19(26)22(30)27-20(14-16-6-2-1-3-7-16)23(31)28-21(24(32)33)15-17-9-11-18(29)12-10-17/h1-3,6-7,9-12,19-21,29H,4-5,8,13-15,25-26H2,(H,27,30)(H,28,31)(H,32,33)
InChIKeyCNKBMTKICGGSCQ-UHFFFAOYSA-N
XLogP0.69
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 50.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18309535
4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303877
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 175978813
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18307328
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18306642
(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 10136408
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18307014
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308519
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998198
4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303737

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 3648836) is 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is CNKBMTKICGGSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c25-13-5-4-8-19(26)22(30)27-20(14-16-6-2-1-3-7-16)23(31)28-21(24(32)33)15-17-9-11-18(29)12-10-17/h1-3,6-7,9-12,19-21,29H,4-5,8,13-15,25-26H2,(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 456.54 g/mol, XLogP of 0.69, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 3648836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).