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

C23H34N4O8 — CID 18254085

IUPAC2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C23H34N4O8/c1-11(2)18(22(33)27-19(12(3)4)23(34)35)26-21(32)16(9-13-5-7-14(28)8-6-13)25-20(31)15(24)10-17(29)30/h5-8,11-12,15-16,18-19,28H,9-10,24H2,1-4H3,(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35)
InChIKeyJJGUICBKTYZJFH-UHFFFAOYSA-N
MW494.55 g/mol
LogP-0.41
Rot. Bonds13

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 18254085) has the molecular formula C23H34N4O8 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID18254085
Molecular FormulaC23H34N4O8
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C23H34N4O8/c1-11(2)18(22(33)27-19(12(3)4)23(34)35)26-21(32)16(9-13-5-7-14(28)8-6-13)25-20(31)15(24)10-17(29)30/h5-8,11-12,15-16,18-19,28H,9-10,24H2,1-4H3,(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35)
InChIKeyJJGUICBKTYZJFH-UHFFFAOYSA-N
XLogP-0.41
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 5-0.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254364
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18745076
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18254451
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 22653654
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18262066
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254104
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18248897
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 22659596
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 22657641
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254458
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18223403
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 22659735

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 18254085) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is JJGUICBKTYZJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O8/c1-11(2)18(22(33)27-19(12(3)4)23(34)35)26-21(32)16(9-13-5-7-14(28)8-6-13)25-20(31)15(24)10-17(29)30/h5-8,11-12,15-16,18-19,28H,9-10,24H2,1-4H3,(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 494.55 g/mol, XLogP of -0.41, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18254085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).