2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C20H32N4O9S — CID 22697669

IUPAC2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H32N4O9S/c1-34-10-8-12(22-17(29)11(21)4-6-15(25)26)19(31)24-9-2-3-14(24)18(30)23-13(20(32)33)5-7-16(27)28/h11-14H,2-10,21H2,1H3,(H,22,29)(H,23,30)(H,25,26)(H,27,28)(H,32,33)
InChIKeyBPJOGVVHCBBLRG-UHFFFAOYSA-N
MW504.56 g/mol
LogP-1.16
Rot. Bonds15

About 2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 22697669) has the molecular formula C20H32N4O9S and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID22697669
Molecular FormulaC20H32N4O9S
Molecular Weight504.56 g/mol
Exact Mass504.19
IUPAC Name2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H32N4O9S/c1-34-10-8-12(22-17(29)11(21)4-6-15(25)26)19(31)24-9-2-3-14(24)18(30)23-13(20(32)33)5-7-16(27)28/h11-14H,2-10,21H2,1H3,(H,22,29)(H,23,30)(H,25,26)(H,27,28)(H,32,33)
InChIKeyBPJOGVVHCBBLRG-UHFFFAOYSA-N
XLogP-1.16
TPSA216.43 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 5-1.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18312929
4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698250
4-amino-5-[[1-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266317
4-amino-5-[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698431
3-amino-4-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252161
2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 22657906
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18312530
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456931
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19998433
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19999813
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18312122
2-[[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18237621

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 22697669) is 2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is CSCCC(NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is BPJOGVVHCBBLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O9S/c1-34-10-8-12(22-17(29)11(21)4-6-15(25)26)19(31)24-9-2-3-14(24)18(30)23-13(20(32)33)5-7-16(27)28/h11-14H,2-10,21H2,1H3,(H,22,29)(H,23,30)(H,25,26)(H,27,28)(H,32,33).
What are the key properties of 2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 504.56 g/mol, XLogP of -1.16, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 22697669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).