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

C27H36N4O6 — CID 18500975

IUPAC2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(N)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H36N4O6/c1-4-16(2)23(28)26(35)29-17(3)24(33)30-21(14-19-10-12-20(32)13-11-19)25(34)31-22(27(36)37)15-18-8-6-5-7-9-18/h5-13,16-17,21-23,32H,4,14-15,28H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)(H,36,37)
InChIKeyZSJAKKOIIRDWLF-UHFFFAOYSA-N
MW512.61 g/mol
LogP1.11
Rot. Bonds13

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

2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18500975) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
PubChem CID18500975
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Name2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(N)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H36N4O6/c1-4-16(2)23(28)26(35)29-17(3)24(33)30-21(14-19-10-12-20(32)13-11-19)25(34)31-22(27(36)37)15-18-8-6-5-7-9-18/h5-13,16-17,21-23,32H,4,14-15,28H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)(H,36,37)
InChIKeyZSJAKKOIIRDWLF-UHFFFAOYSA-N
XLogP1.11
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18296817
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]butanedioic acid
CID 22701664
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]propanoic acid
CID 18296599
(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 61173060
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18295022
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 22701670
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18500877
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
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18298169
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22701680
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18500866
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18297774

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid (CID 18500975) is 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(N)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZSJAKKOIIRDWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-4-16(2)23(28)26(35)29-17(3)24(33)30-21(14-19-10-12-20(32)13-11-19)25(34)31-22(27(36)37)15-18-8-6-5-7-9-18/h5-13,16-17,21-23,32H,4,14-15,28H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)(H,36,37).
What are the key properties of 2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 512.61 g/mol, XLogP of 1.11, 13 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-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18500975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).