2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid

C22H27N5O9 — CID 18234117

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H27N5O9/c1-10(23)19(32)25-15(7-17(28)29)21(34)26-14(20(33)27-16(22(35)36)8-18(30)31)6-11-9-24-13-5-3-2-4-12(11)13/h2-5,9-10,14-16,24H,6-8,23H2,1H3,(H,25,32)(H,26,34)(H,27,33)(H,28,29)(H,30,31)(H,35,36)
InChIKeyHLKHRUJNFXPDKB-UHFFFAOYSA-N
MW505.48 g/mol
LogP-1.45
Rot. Bonds13

About 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (PubChem CID 18234117) has the molecular formula C22H27N5O9 and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
PubChem CID18234117
Molecular FormulaC22H27N5O9
Molecular Weight505.48 g/mol
Exact Mass505.18
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H27N5O9/c1-10(23)19(32)25-15(7-17(28)29)21(34)26-14(20(33)27-16(22(35)36)8-18(30)31)6-11-9-24-13-5-3-2-4-12(11)13/h2-5,9-10,14-16,24H,6-8,23H2,1H3,(H,25,32)(H,26,34)(H,27,33)(H,28,29)(H,30,31)(H,35,36)
InChIKeyHLKHRUJNFXPDKB-UHFFFAOYSA-N
XLogP-1.45
TPSA241.01 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 5-1.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18218546
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-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18239388
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 145453689
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18235700
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18239451
3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234171
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18236496
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18218555
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 19943589
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-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18239425

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (CID 18234117) is 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is CC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The InChIKey is HLKHRUJNFXPDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O9/c1-10(23)19(32)25-15(7-17(28)29)21(34)26-14(20(33)27-16(22(35)36)8-18(30)31)6-11-9-24-13-5-3-2-4-12(11)13/h2-5,9-10,14-16,24H,6-8,23H2,1H3,(H,25,32)(H,26,34)(H,27,33)(H,28,29)(H,30,31)(H,35,36).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid has a molecular weight of 505.48 g/mol, XLogP of -1.45, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18234117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).