2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

C16H28N4O6S — CID 18489755

IUPAC2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(NC(=O)CN)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C16H28N4O6S/c1-9(21)13(16(25)26)19-14(23)11-4-3-6-20(11)15(24)10(5-7-27-2)18-12(22)8-17/h9-11,13,21H,3-8,17H2,1-2H3,(H,18,22)(H,19,23)(H,25,26)
InChIKeyLCGCIHCBFSPRGL-UHFFFAOYSA-N
MW404.49 g/mol
LogP-1.88
Rot. Bonds10

About 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 18489755) has the molecular formula C16H28N4O6S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID18489755
Molecular FormulaC16H28N4O6S
Molecular Weight404.49 g/mol
Exact Mass404.17
IUPAC Name2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(NC(=O)CN)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C16H28N4O6S/c1-9(21)13(16(25)26)19-14(23)11-4-3-6-20(11)15(24)10(5-7-27-2)18-12(22)8-17/h9-11,13,21H,3-8,17H2,1-2H3,(H,18,22)(H,19,23)(H,25,26)
InChIKeyLCGCIHCBFSPRGL-UHFFFAOYSA-N
XLogP-1.88
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18487419
2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18485828
4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22226385
2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18489747
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18750167
3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252421
2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18497714
(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175872254
1-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18487755
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 145457052
4-[(2-aminoacetyl)amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18487011
1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18486985

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid (CID 18489755) is 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is CSCCC(NC(=O)CN)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is LCGCIHCBFSPRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O6S/c1-9(21)13(16(25)26)19-14(23)11-4-3-6-20(11)15(24)10(5-7-27-2)18-12(22)8-17/h9-11,13,21H,3-8,17H2,1-2H3,(H,18,22)(H,19,23)(H,25,26).
What are the key properties of 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid?
2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 404.49 g/mol, XLogP of -1.88, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18489755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).