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

C21H29N5O6S — CID 18744146

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CO)C(=O)NCC(=O)O
InChIInChI=1S/C21H29N5O6S/c1-33-7-6-16(20(31)24-10-18(28)29)25-21(32)17(26-19(30)14(22)11-27)8-12-9-23-15-5-3-2-4-13(12)15/h2-5,9,14,16-17,23,27H,6-8,10-11,22H2,1H3,(H,24,31)(H,25,32)(H,26,30)(H,28,29)
InChIKeyLIIAKDOUCFOPAJ-UHFFFAOYSA-N
MW479.56 g/mol
LogP-1.05
Rot. Bonds13

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

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid (PubChem CID 18744146) has the molecular formula C21H29N5O6S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
PubChem CID18744146
Molecular FormulaC21H29N5O6S
Molecular Weight479.56 g/mol
Exact Mass479.18
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CO)C(=O)NCC(=O)O
InChIInChI=1S/C21H29N5O6S/c1-33-7-6-16(20(31)24-10-18(28)29)25-21(32)17(26-19(30)14(22)11-27)8-12-9-23-15-5-3-2-4-13(12)15/h2-5,9,14,16-17,23,27H,6-8,10-11,22H2,1H3,(H,24,31)(H,25,32)(H,26,30)(H,28,29)
InChIKeyLIIAKDOUCFOPAJ-UHFFFAOYSA-N
XLogP-1.05
TPSA186.64 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 5-1.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18744246
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18224120
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 19997867
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18312186
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18744211
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 19944690
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18743986
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18744031
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
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19999875
4-amino-5-[[1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698922
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18313388

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid (CID 18744146) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid is CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CO)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The InChIKey is LIIAKDOUCFOPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6S/c1-33-7-6-16(20(31)24-10-18(28)29)25-21(32)17(26-19(30)14(22)11-27)8-12-9-23-15-5-3-2-4-13(12)15/h2-5,9,14,16-17,23,27H,6-8,10-11,22H2,1H3,(H,24,31)(H,25,32)(H,26,30)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid has a molecular weight of 479.56 g/mol, XLogP of -1.05, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid is sourced from PubChem (CID 18744146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).