2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid

C28H38N4O7 — CID 18298169

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O
InChIInChI=1S/C28H38N4O7/c1-4-16(2)23(29)26(36)32-24(17(3)33)27(37)30-21(14-19-10-12-20(34)13-11-19)25(35)31-22(28(38)39)15-18-8-6-5-7-9-18/h5-13,16-17,21-24,33-34H,4,14-15,29H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)(H,38,39)
InChIKeyUPJJATSDLHCEQZ-UHFFFAOYSA-N
MW542.63 g/mol
LogP0.47
Rot. Bonds14

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18298169) has the molecular formula C28H38N4O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
PubChem CID18298169
Molecular FormulaC28H38N4O7
Molecular Weight542.63 g/mol
Exact Mass542.27
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O
InChIInChI=1S/C28H38N4O7/c1-4-16(2)23(29)26(36)32-24(17(3)33)27(37)30-21(14-19-10-12-20(34)13-11-19)25(35)31-22(28(38)39)15-18-8-6-5-7-9-18/h5-13,16-17,21-24,33-34H,4,14-15,29H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)(H,38,39)
InChIKeyUPJJATSDLHCEQZ-UHFFFAOYSA-N
XLogP0.47
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 50.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 145456285
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 22701979
4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18297914
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18298161
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18500975
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18296817
6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18298167
(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 61173060
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 22701975
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 22701677
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18237934
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18293782

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid (CID 18298169) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is UPJJATSDLHCEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O7/c1-4-16(2)23(29)26(36)32-24(17(3)33)27(37)30-21(14-19-10-12-20(34)13-11-19)25(35)31-22(28(38)39)15-18-8-6-5-7-9-18/h5-13,16-17,21-24,33-34H,4,14-15,29H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)(H,38,39).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 542.63 g/mol, XLogP of 0.47, 14 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-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18298169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).