2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid

C17H25N3O6 — CID 23114441

IUPAC2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CO)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H25N3O6/c1-9(2)14(17(25)26)20-16(24)13(8-21)19-15(23)12(18)7-10-3-5-11(22)6-4-10/h3-6,9,12-14,21-22H,7-8,18H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)
InChIKeyTYFLVOUZHQUBGM-UHFFFAOYSA-N
MW367.40 g/mol
LogP-1.04
Rot. Bonds9

About 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 23114441) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID23114441
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CO)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H25N3O6/c1-9(2)14(17(25)26)20-16(24)13(8-21)19-15(23)12(18)7-10-3-5-11(22)6-4-10/h3-6,9,12-14,21-22H,7-8,18H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)
InChIKeyTYFLVOUZHQUBGM-UHFFFAOYSA-N
XLogP-1.04
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.40
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18223403
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoate
CID 175836983
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18745076
2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18231900
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 19952003
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 19954001
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 146013504
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 19951823
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 19953977
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 19952714
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18232127
4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19952517

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid (CID 23114441) is 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CO)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is TYFLVOUZHQUBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-9(2)14(17(25)26)20-16(24)13(8-21)19-15(23)12(18)7-10-3-5-11(22)6-4-10/h3-6,9,12-14,21-22H,7-8,18H2,1-2H3,(H,19,23)(H,20,24)(H,25,26).
What are the key properties of 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 367.40 g/mol, XLogP of -1.04, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 23114441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).