2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C16H26N4O7S — CID 18313319

IUPAC2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
SMILESCSCCC(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O7S/c1-28-6-4-9(17)14(24)18-8-12(21)20-5-2-3-11(20)15(25)19-10(16(26)27)7-13(22)23/h9-11H,2-8,17H2,1H3,(H,18,24)(H,19,25)(H,22,23)(H,26,27)
InChIKeyOQHYXQNDRSLSJJ-UHFFFAOYSA-N
MW418.47 g/mol
LogP-1.78
Rot. Bonds11

About 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 18313319) has the molecular formula C16H26N4O7S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
PubChem CID18313319
Molecular FormulaC16H26N4O7S
Molecular Weight418.47 g/mol
Exact Mass418.15
IUPAC Name2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
SMILESCSCCC(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C16H26N4O7S/c1-28-6-4-9(17)14(24)18-8-12(21)20-5-2-3-11(20)15(25)19-10(16(26)27)7-13(22)23/h9-11H,2-8,17H2,1H3,(H,18,24)(H,19,25)(H,22,23)(H,26,27)
InChIKeyOQHYXQNDRSLSJJ-UHFFFAOYSA-N
XLogP-1.78
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-amino-2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18313322
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18313326
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18312122
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 19999421
3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18490316
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-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18238373
2-[[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18237621
2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18221121
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18300179
1-[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 19998074
5-amino-2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 19999184

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 18313319) is 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is CSCCC(N)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
The InChIKey is OQHYXQNDRSLSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O7S/c1-28-6-4-9(17)14(24)18-8-12(21)20-5-2-3-11(20)15(25)19-10(16(26)27)7-13(22)23/h9-11H,2-8,17H2,1H3,(H,18,24)(H,19,25)(H,22,23)(H,26,27).
What are the key properties of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 418.47 g/mol, XLogP of -1.78, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 18313319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).