2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid

C22H27N5O9 — CID 22699518

IUPAC2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid
SMILESNC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H27N5O9/c23-13(5-6-18(29)30)20(33)27-15(7-11-9-24-14-4-2-1-3-12(11)14)21(34)25-10-17(28)26-16(22(35)36)8-19(31)32/h1-4,9,13,15-16,24H,5-8,10,23H2,(H,25,34)(H,26,28)(H,27,33)(H,29,30)(H,31,32)(H,35,36)
InChIKeyNWIISSGDJMFNEW-UHFFFAOYSA-N
MW505.48 g/mol
LogP-1.45
Rot. Bonds14

About 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 22699518) has the molecular formula C22H27N5O9 and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID22699518
Molecular FormulaC22H27N5O9
Molecular Weight505.48 g/mol
Exact Mass505.18
IUPAC Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid
SMILESNC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H27N5O9/c23-13(5-6-18(29)30)20(33)27-15(7-11-9-24-14-4-2-1-3-12(11)14)21(34)25-10-17(28)26-16(22(35)36)8-19(31)32/h1-4,9,13,15-16,24H,5-8,10,23H2,(H,25,34)(H,26,28)(H,27,33)(H,29,30)(H,31,32)(H,35,36)
InChIKeyNWIISSGDJMFNEW-UHFFFAOYSA-N
XLogP-1.45
TPSA241.01 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds14
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

Analyze 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid with MolForge

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Related Compounds

4-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303658
4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265584
4-amino-5-[[1-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699527
3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253446
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 10234406
4-amino-5-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263727
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 18261415
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699437
4-amino-5-[[3-carboxy-1-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263767
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 19942991
CID 131876423
CID 131876423
4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 22659000

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid (CID 22699518) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid is NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is NWIISSGDJMFNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O9/c23-13(5-6-18(29)30)20(33)27-15(7-11-9-24-14-4-2-1-3-12(11)14)21(34)25-10-17(28)26-16(22(35)36)8-19(31)32/h1-4,9,13,15-16,24H,5-8,10,23H2,(H,25,34)(H,26,28)(H,27,33)(H,29,30)(H,31,32)(H,35,36).
What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 505.48 g/mol, XLogP of -1.45, 14 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-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 22699518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).