2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

C12H21N3O6S — CID 18221090

IUPAC2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6S/c1-22-5-4-7(14-9(16)6-13)11(19)15-8(12(20)21)2-3-10(17)18/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)
InChIKeySJLKKOZFHSJJAW-UHFFFAOYSA-N
MW335.38 g/mol
LogP-1.38
Rot. Bonds11

About 2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 18221090) has the molecular formula C12H21N3O6S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
PubChem CID18221090
Molecular FormulaC12H21N3O6S
Molecular Weight335.38 g/mol
Exact Mass335.12
IUPAC Name2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6S/c1-22-5-4-7(14-9(16)6-13)11(19)15-8(12(20)21)2-3-10(17)18/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)
InChIKeySJLKKOZFHSJJAW-UHFFFAOYSA-N
XLogP-1.38
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic 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-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18486983
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18489764
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 51037516
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18487121
2-[[4-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18487178
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18487367
3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18486191
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18486799
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 51037326
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18487379
4-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18489577
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18488920

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 18221090) is 2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is CSCCC(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The InChIKey is SJLKKOZFHSJJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6S/c1-22-5-4-7(14-9(16)6-13)11(19)15-8(12(20)21)2-3-10(17)18/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21).
What are the key properties of 2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid has a molecular weight of 335.38 g/mol, XLogP of -1.38, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18221090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).