2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

C20H27N5O7 — CID 19942365

IUPAC2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C20H27N5O7/c1-10(17(28)24-15(8-26)19(30)25-16(9-27)20(31)32)23-18(29)13(21)6-11-7-22-14-5-3-2-4-12(11)14/h2-5,7,10,13,15-16,22,26-27H,6,8-9,21H2,1H3,(H,23,29)(H,24,28)(H,25,30)(H,31,32)
InChIKeyAHYTXRYECAINQU-UHFFFAOYSA-N
MW449.46 g/mol
LogP-2.42
Rot. Bonds11

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

2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 19942365) has the molecular formula C20H27N5O7 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID19942365
Molecular FormulaC20H27N5O7
Molecular Weight449.46 g/mol
Exact Mass449.19
IUPAC Name2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C20H27N5O7/c1-10(17(28)24-15(8-26)19(30)25-16(9-27)20(31)32)23-18(29)13(21)6-11-7-22-14-5-3-2-4-12(11)14/h2-5,7,10,13,15-16,22,26-27H,6,8-9,21H2,1H3,(H,23,29)(H,24,28)(H,25,30)(H,31,32)
InChIKeyAHYTXRYECAINQU-UHFFFAOYSA-N
XLogP-2.42
TPSA206.87 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 5-2.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 19942355
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 19946335
(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-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 18301147
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
CID 19943646
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231768
2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18260488
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19943246
3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 19942112
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19942247
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 19944858

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (CID 19942365) is 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is AHYTXRYECAINQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O7/c1-10(17(28)24-15(8-26)19(30)25-16(9-27)20(31)32)23-18(29)13(21)6-11-7-22-14-5-3-2-4-12(11)14/h2-5,7,10,13,15-16,22,26-27H,6,8-9,21H2,1H3,(H,23,29)(H,24,28)(H,25,30)(H,31,32).
What are the key properties of 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 449.46 g/mol, XLogP of -2.42, 11 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19942365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).