2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H32N6O6S — CID 18237395

IUPAC2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H32N6O6S/c1-12(24)20(31)27-16(7-8-36-2)21(32)28-17(10-19(25)30)22(33)29-18(23(34)35)9-13-11-26-15-6-4-3-5-14(13)15/h3-6,11-12,16-18,26H,7-10,24H2,1-2H3,(H2,25,30)(H,27,31)(H,28,32)(H,29,33)(H,34,35)
InChIKeyRBAOCYLAPOBSRD-UHFFFAOYSA-N
MW520.61 g/mol
LogP-0.77
Rot. Bonds14

About 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18237395) has the molecular formula C23H32N6O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID18237395
Molecular FormulaC23H32N6O6S
Molecular Weight520.61 g/mol
Exact Mass520.21
IUPAC Name2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H32N6O6S/c1-12(24)20(31)27-16(7-8-36-2)21(32)28-17(10-19(25)30)22(33)29-18(23(34)35)9-13-11-26-15-6-4-3-5-14(13)15/h3-6,11-12,16-18,26H,7-10,24H2,1-2H3,(H2,25,30)(H,27,31)(H,28,32)(H,29,33)(H,34,35)
InChIKeyRBAOCYLAPOBSRD-UHFFFAOYSA-N
XLogP-0.77
TPSA209.50 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 5-0.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237690
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18237435
4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 22656942
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18311396
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18237683
4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18231696
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18237675
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18234231
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18311136
(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)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18237495
4-[[4-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 19943298

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18237395) is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CSCCC(NC(=O)C(C)N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is RBAOCYLAPOBSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O6S/c1-12(24)20(31)27-16(7-8-36-2)21(32)28-17(10-19(25)30)22(33)29-18(23(34)35)9-13-11-26-15-6-4-3-5-14(13)15/h3-6,11-12,16-18,26H,7-10,24H2,1-2H3,(H2,25,30)(H,27,31)(H,28,32)(H,29,33)(H,34,35).
What are the key properties of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 520.61 g/mol, XLogP of -0.77, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18237395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).