2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C22H31N5O6 — CID 18744714

IUPAC2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H31N5O6/c1-11(2)18(27-20(30)15(23)10-28)21(31)25-12(3)19(29)26-17(22(32)33)8-13-9-24-16-7-5-4-6-14(13)16/h4-7,9,11-12,15,17-18,24,28H,8,10,23H2,1-3H3,(H,25,31)(H,26,29)(H,27,30)(H,32,33)
InChIKeyYAYLNGQYLMDATA-UHFFFAOYSA-N
MW461.52 g/mol
LogP-0.76
Rot. Bonds11

About 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18744714) has the molecular formula C22H31N5O6 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18744714
Molecular FormulaC22H31N5O6
Molecular Weight461.52 g/mol
Exact Mass461.23
IUPAC Name2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H31N5O6/c1-11(2)18(27-20(30)15(23)10-28)21(31)25-12(3)19(29)26-17(22(32)33)8-13-9-24-16-7-5-4-6-14(13)16/h4-7,9,11-12,15,17-18,24,28H,8,10,23H2,1-3H3,(H,25,31)(H,26,29)(H,27,30)(H,32,33)
InChIKeyYAYLNGQYLMDATA-UHFFFAOYSA-N
XLogP-0.76
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 5-0.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22702843
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18744294
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18744282
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18742319
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 19949961
(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-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18741899
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18745074
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19942367
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18262381
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 22702076
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18500222

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 18744714) is 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is CC(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is YAYLNGQYLMDATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O6/c1-11(2)18(27-20(30)15(23)10-28)21(31)25-12(3)19(29)26-17(22(32)33)8-13-9-24-16-7-5-4-6-14(13)16/h4-7,9,11-12,15,17-18,24,28H,8,10,23H2,1-3H3,(H,25,31)(H,26,29)(H,27,30)(H,32,33).
What are the key properties of 2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 461.52 g/mol, XLogP of -0.76, 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-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18744714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).