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

C18H26N4O6 — CID 19950021

IUPAC2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H26N4O6/c1-9(16(25)22-11(3)18(27)28)20-15(24)10(2)21-17(26)14(19)8-12-4-6-13(23)7-5-12/h4-7,9-11,14,23H,8,19H2,1-3H3,(H,20,24)(H,21,26)(H,22,25)(H,27,28)
InChIKeyIHTYCRHUTJIEML-UHFFFAOYSA-N
MW394.43 g/mol
LogP-1.14
Rot. Bonds9

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

2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid (PubChem CID 19950021) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
PubChem CID19950021
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Name2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H26N4O6/c1-9(16(25)22-11(3)18(27)28)20-15(24)10(2)21-17(26)14(19)8-12-4-6-13(23)7-5-12/h4-7,9-11,14,23H,8,19H2,1-3H3,(H,20,24)(H,21,26)(H,22,25)(H,27,28)
InChIKeyIHTYCRHUTJIEML-UHFFFAOYSA-N
XLogP-1.14
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10093280
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71379751
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 71379764
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457659
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 19955185
(2S)-2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-3-(4-hydroxyphenyl)propanamide
CID 61245571
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]propanamide
CID 18598850
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19950204
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
CID 175952202

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid (CID 19950021) is 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid is CC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid?
The InChIKey is IHTYCRHUTJIEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-9(16(25)22-11(3)18(27)28)20-15(24)10(2)21-17(26)14(19)8-12-4-6-13(23)7-5-12/h4-7,9-11,14,23H,8,19H2,1-3H3,(H,20,24)(H,21,26)(H,22,25)(H,27,28).
What are the key properties of 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid?
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid has a molecular weight of 394.43 g/mol, XLogP of -1.14, 9 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-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 19950021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).