2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

C28H36N4O8 — CID 18301794

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C28H36N4O8/c1-16(2)12-20(29)25(36)30-21(14-18-8-10-19(33)11-9-18)26(37)31-22(13-17-6-4-3-5-7-17)27(38)32-23(28(39)40)15-24(34)35/h3-11,16,20-23,33H,12-15,29H2,1-2H3,(H,30,36)(H,31,37)(H,32,38)(H,34,35)(H,39,40)
InChIKeyBHQXGAXRRAIQLL-UHFFFAOYSA-N
MW556.62 g/mol
LogP0.56
Rot. Bonds15

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 18301794) has the molecular formula C28H36N4O8 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
PubChem CID18301794
Molecular FormulaC28H36N4O8
Molecular Weight556.62 g/mol
Exact Mass556.25
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C28H36N4O8/c1-16(2)12-20(29)25(36)30-21(14-18-8-10-19(33)11-9-18)26(37)31-22(13-17-6-4-3-5-7-17)27(38)32-23(28(39)40)15-24(34)35/h3-11,16,20-23,33H,12-15,29H2,1-2H3,(H,30,36)(H,31,37)(H,32,38)(H,34,35)(H,39,40)
InChIKeyBHQXGAXRRAIQLL-UHFFFAOYSA-N
XLogP0.56
TPSA208.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 50.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18301793
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18299901
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 22703506
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18301591
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250712
3-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 22703321
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18301810
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18299875
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18301664
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18299676
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18299598
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (CID 18301794) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The InChIKey is BHQXGAXRRAIQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O8/c1-16(2)12-20(29)25(36)30-21(14-18-8-10-19(33)11-9-18)26(37)31-22(13-17-6-4-3-5-7-17)27(38)32-23(28(39)40)15-24(34)35/h3-11,16,20-23,33H,12-15,29H2,1-2H3,(H,30,36)(H,31,37)(H,32,38)(H,34,35)(H,39,40).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 556.62 g/mol, XLogP of 0.56, 15 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-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18301794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).