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

C20H27N5O5S — CID 18231696

IUPAC4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C20H27N5O5S/c1-31-7-6-15(19(28)25-16(20(29)30)9-17(22)26)24-18(27)13(21)8-11-10-23-14-5-3-2-4-12(11)14/h2-5,10,13,15-16,23H,6-9,21H2,1H3,(H2,22,26)(H,24,27)(H,25,28)(H,29,30)
InChIKeyRCMHSGRBJCMFLR-UHFFFAOYSA-N
MW449.53 g/mol
LogP-0.28
Rot. Bonds12

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

4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 18231696) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
PubChem CID18231696
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C20H27N5O5S/c1-31-7-6-15(19(28)25-16(20(29)30)9-17(22)26)24-18(27)13(21)8-11-10-23-14-5-3-2-4-12(11)14/h2-5,10,13,15-16,23H,6-9,21H2,1H3,(H2,22,26)(H,24,27)(H,25,28)(H,29,30)
InChIKeyRCMHSGRBJCMFLR-UHFFFAOYSA-N
XLogP-0.28
TPSA180.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 5-0.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 19947128
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
4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 19948663
4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 19947148
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 145457077
2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18231590
5-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19946952
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 19943889
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 19948264
4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18307392
2-[[4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19949673
4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18309285

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (CID 18231696) is 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is RCMHSGRBJCMFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-31-7-6-15(19(28)25-16(20(29)30)9-17(22)26)24-18(27)13(21)8-11-10-23-14-5-3-2-4-12(11)14/h2-5,10,13,15-16,23H,6-9,21H2,1H3,(H2,22,26)(H,24,27)(H,25,28)(H,29,30).
What are the key properties of 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 449.53 g/mol, XLogP of -0.28, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18231696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).