(2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide

C13H25N3OS — CID 119900300

IUPAC(2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC1CC(C)N(C2CC2)C1
InChIInChI=1S/C13H25N3OS/c1-9-7-10(8-16(9)11-3-4-11)15-13(17)12(14)5-6-18-2/h9-12H,3-8,14H2,1-2H3,(H,15,17)/t9?,10?,12-/m0/s1
InChIKeyXOMVPTNVAKAPTB-CBINBANVSA-N
MW271.43 g/mol
LogP0.81
Rot. Bonds6

About (2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide (PubChem CID 119900300) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide
PubChem CID119900300
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name(2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC1CC(C)N(C2CC2)C1
InChIInChI=1S/C13H25N3OS/c1-9-7-10(8-16(9)11-3-4-11)15-13(17)12(14)5-6-18-2/h9-12H,3-8,14H2,1-2H3,(H,15,17)/t9?,10?,12-/m0/s1
InChIKeyXOMVPTNVAKAPTB-CBINBANVSA-N
XLogP0.81
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
(2S)-2-amino-N-[(3S,5S)-1-cyclopropyl-5-methylpyrrolidin-3-yl]-3-phenylpropanamide
CID 124693344
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
(2R)-2-amino-N-(1,1-dioxothian-4-yl)-4-methylsulfanylbutanamide
CID 104907039
(2R)-N-(1-acetylpiperidin-4-yl)-2-amino-4-methylsulfanylbutanamide
CID 104907401
1-cyclopropyl-5-methyl-N-(4-methylsulfanylbutan-2-yl)pyrrolidin-3-amine
CID 115722032
(2S)-2-amino-N-cyclopent-3-en-1-yl-4-methylsulfanylbutanamide
CID 103950535
2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120801531
(2R)-2-amino-N-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfanylbutanamide
CID 104908561
N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-(methylamino)acetamide;dihydrochloride
CID 119900317
3-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-phenylpropanamide
CID 119900314
(2R)-2-amino-4-methylsulfanyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
CID 104908109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide (CID 119900300) is (2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NC1CC(C)N(C2CC2)C1.
What is the InChIKey of (2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide?
The InChIKey is XOMVPTNVAKAPTB-CBINBANVSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-9-7-10(8-16(9)11-3-4-11)15-13(17)12(14)5-6-18-2/h9-12H,3-8,14H2,1-2H3,(H,15,17)/t9?,10?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide has a molecular weight of 271.43 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 119900300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).