3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

C21H27N5O7 — CID 18239388

IUPAC3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C21H27N5O7/c1-10(22)18(29)25-15(7-12-9-23-14-6-4-3-5-13(12)14)20(31)26-16(8-17(27)28)19(30)24-11(2)21(32)33/h3-6,9-11,15-16,23H,7-8,22H2,1-2H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33)
InChIKeyBDLHIDKLWMRLNZ-UHFFFAOYSA-N
MW461.48 g/mol
LogP-0.91
Rot. Bonds11

About 3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid

3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 18239388) has the molecular formula C21H27N5O7 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
PubChem CID18239388
Molecular FormulaC21H27N5O7
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C21H27N5O7/c1-10(22)18(29)25-15(7-12-9-23-14-6-4-3-5-13(12)14)20(31)26-16(8-17(27)28)19(30)24-11(2)21(32)33/h3-6,9-11,15-16,23H,7-8,22H2,1-2H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33)
InChIKeyBDLHIDKLWMRLNZ-UHFFFAOYSA-N
XLogP-0.91
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 5-0.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 175757364
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18234117
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18218546
(3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 175774210
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18234127
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-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18218555
4-amino-5-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18220450
4-(1-carboxyethylamino)-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18483614
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18238886
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18234123

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 18239388) is 3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The InChIKey is BDLHIDKLWMRLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O7/c1-10(22)18(29)25-15(7-12-9-23-14-6-4-3-5-13(12)14)20(31)26-16(8-17(27)28)19(30)24-11(2)21(32)33/h3-6,9-11,15-16,23H,7-8,22H2,1-2H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33).
What are the key properties of 3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid has a molecular weight of 461.48 g/mol, XLogP of -0.91, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18239388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).