3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid

C15H27N3O4S — CID 18223655

IUPAC3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)C1CCCN1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C15H27N3O4S/c1-9(2)12(15(21)22)18-14(20)11(6-8-23-3)17-13(19)10-5-4-7-16-10/h9-12,16H,4-8H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyAUYKOPJPKUCYHE-UHFFFAOYSA-N
MW345.47 g/mol
LogP0.20
Rot. Bonds9

About 3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid

3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid (PubChem CID 18223655) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid
PubChem CID18223655
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC Name3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)C1CCCN1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C15H27N3O4S/c1-9(2)12(15(21)22)18-14(20)11(6-8-23-3)17-13(19)10-5-4-7-16-10/h9-12,16H,4-8H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyAUYKOPJPKUCYHE-UHFFFAOYSA-N
XLogP0.20
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457544
(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
CID 71408310
(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
CID 145457376
5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 18223642
(4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 175740115
(3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 10205757
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 11505426
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid
CID 145457530
(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]hexanoic acid
CID 42601904
3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid
CID 18223703
(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanoic acid
CID 145457438
(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
CID 11477989

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid (CID 18223655) is 3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid is CSCCC(NC(=O)C1CCCN1)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid?
The InChIKey is AUYKOPJPKUCYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-9(2)12(15(21)22)18-14(20)11(6-8-23-3)17-13(19)10-5-4-7-16-10/h9-12,16H,4-8H2,1-3H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid?
3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid has a molecular weight of 345.47 g/mol, XLogP of 0.20, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoic acid is sourced from PubChem (CID 18223655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).