2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C26H31N5O6 — CID 19950037

IUPAC2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H31N5O6/c1-14(30-25(35)20(27)11-16-7-9-18(32)10-8-16)23(33)29-15(2)24(34)31-22(26(36)37)12-17-13-28-21-6-4-3-5-19(17)21/h3-10,13-15,20,22,28,32H,11-12,27H2,1-2H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37)
InChIKeyHPPMVABYAGNXMC-UHFFFAOYSA-N
MW509.56 g/mol
LogP0.56
Rot. Bonds11

About 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 19950037) has the molecular formula C26H31N5O6 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID19950037
Molecular FormulaC26H31N5O6
Molecular Weight509.56 g/mol
Exact Mass509.23
IUPAC Name2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H31N5O6/c1-14(30-25(35)20(27)11-16-7-9-18(32)10-8-16)23(33)29-15(2)24(34)31-22(26(36)37)12-17-13-28-21-6-4-3-5-19(17)21/h3-10,13-15,20,22,28,32H,11-12,27H2,1-2H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37)
InChIKeyHPPMVABYAGNXMC-UHFFFAOYSA-N
XLogP0.56
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 50.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 19950363
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71379758
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 19955189
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19946058
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19942388
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949579
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18483572
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949498
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10212859
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19951582

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 19950037) is 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HPPMVABYAGNXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6/c1-14(30-25(35)20(27)11-16-7-9-18(32)10-8-16)23(33)29-15(2)24(34)31-22(26(36)37)12-17-13-28-21-6-4-3-5-19(17)21/h3-10,13-15,20,22,28,32H,11-12,27H2,1-2H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37).
What are the key properties of 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 509.56 g/mol, XLogP of 0.56, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 19950037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).