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

C20H26N6O6 — CID 19942853

IUPAC2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
SMILESCC(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C20H26N6O6/c1-10(18(30)24-9-17(28)29)25-20(32)15(7-16(22)27)26-19(31)13(21)6-11-8-23-14-5-3-2-4-12(11)14/h2-5,8,10,13,15,23H,6-7,9,21H2,1H3,(H2,22,27)(H,24,30)(H,25,32)(H,26,31)(H,28,29)
InChIKeyQHIDDTVUTGELCJ-UHFFFAOYSA-N
MW446.46 g/mol
LogP-1.90
Rot. Bonds11

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

2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid (PubChem CID 19942853) has the molecular formula C20H26N6O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
PubChem CID19942853
Molecular FormulaC20H26N6O6
Molecular Weight446.46 g/mol
Exact Mass446.19
IUPAC Name2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
SMILESCC(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIInChI=1S/C20H26N6O6/c1-10(18(30)24-9-17(28)29)25-20(32)15(7-16(22)27)26-19(31)13(21)6-11-8-23-14-5-3-2-4-12(11)14/h2-5,8,10,13,15,23H,6-7,9,21H2,1H3,(H2,22,27)(H,24,30)(H,25,32)(H,26,31)(H,28,29)
InChIKeyQHIDDTVUTGELCJ-UHFFFAOYSA-N
XLogP-1.90
TPSA209.50 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 5-1.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19943253
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 19948868
4-amino-2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]-4-oxobutanoic acid
CID 19942194
2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 25006932
3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 19946107
2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 19942856
2-[[2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]acetic acid
CID 78064906
2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetic acid
CID 175767311
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 19943213
3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 19942112
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-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]acetyl]amino]acetyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 22906755

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid?
The IUPAC name of 2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid (CID 19942853) is 2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid is CC(NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid?
The InChIKey is QHIDDTVUTGELCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O6/c1-10(18(30)24-9-17(28)29)25-20(32)15(7-16(22)27)26-19(31)13(21)6-11-8-23-14-5-3-2-4-12(11)14/h2-5,8,10,13,15,23H,6-7,9,21H2,1H3,(H2,22,27)(H,24,30)(H,25,32)(H,26,31)(H,28,29).
What are the key properties of 2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid?
2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid has a molecular weight of 446.46 g/mol, XLogP of -1.90, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 19942853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).