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

C21H27N5O7 — CID 19942112

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

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

3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 19942112) has the molecular formula C21H27N5O7 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
PubChem CID19942112
Molecular FormulaC21H27N5O7
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H27N5O7/c1-10(18(29)26-16(8-17(27)28)20(31)25-11(2)21(32)33)24-19(30)14(22)7-12-9-23-15-6-4-3-5-13(12)15/h3-6,9-11,14,16,23H,7-8,22H2,1-2H3,(H,24,30)(H,25,31)(H,26,29)(H,27,28)(H,32,33)
InChIKeyMDKLHFMKYFUTPR-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

3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19943246
(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-amino-4-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246584
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
CID 19943646
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 175840689
3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19943253
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 19942365
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
(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
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175774262
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
3-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18239388

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 19942112) is 3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is CC(NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The InChIKey is MDKLHFMKYFUTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O7/c1-10(18(29)26-16(8-17(27)28)20(31)25-11(2)21(32)33)24-19(30)14(22)7-12-9-23-15-6-4-3-5-13(12)15/h3-6,9-11,14,16,23H,7-8,22H2,1-2H3,(H,24,30)(H,25,31)(H,26,29)(H,27,28)(H,32,33).
What are the key properties of 3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid?
3-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-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-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 19942112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).