(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide

C13H25N3O4S — CID 68508171

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(N)=O)N1CCCC1=O.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C8H14N2O2.C5H11NO2S/c1-2-6(8(9)12)10-5-3-4-7(10)11;1-9-3-2-4(6)5(7)8/h6H,2-5H2,1H3,(H2,9,12);4H,2-3,6H2,1H3,(H,7,8)/t6-;4-/m00/s1
InChIKeyIHOWXNVSZMTSEW-FPAZSGHZSA-N
MW319.43 g/mol
LogP0.02
Rot. Bonds7

About (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide

(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 68508171) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
PubChem CID68508171
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(N)=O)N1CCCC1=O.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C8H14N2O2.C5H11NO2S/c1-2-6(8(9)12)10-5-3-4-7(10)11;1-9-3-2-4(6)5(7)8/h6H,2-5H2,1H3,(H2,9,12);4H,2-3,6H2,1H3,(H,7,8)/t6-;4-/m00/s1
InChIKeyIHOWXNVSZMTSEW-FPAZSGHZSA-N
XLogP0.02
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfanyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 14835914
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377
methyl (2S)-2-(2-oxopyrrolidin-1-yl)butanoate;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide;(2R)-2-(2-oxopyrrolidin-1-yl)butanamide;(2S)-2-(2-oxopyrrolidin-1-yl)butanoic acid
CID 161428490
(2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 139145126
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine
CID 157213909
methyl (2R)-2-(2-oxopyrrolidin-1-yl)butanoate
CID 68788045
2-(2-oxopyrrolidin-1-yl)butanamide;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide;2-(2-oxopyrrolidin-1-yl)but-2-enamide
CID 161254420

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide (CID 68508171) is (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide is CC[C@@H](C(N)=O)N1CCCC1=O.CSCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide?
The InChIKey is IHOWXNVSZMTSEW-FPAZSGHZSA-N. The full InChI is InChI=1S/C8H14N2O2.C5H11NO2S/c1-2-6(8(9)12)10-5-3-4-7(10)11;1-9-3-2-4(6)5(7)8/h6H,2-5H2,1H3,(H2,9,12);4H,2-3,6H2,1H3,(H,7,8)/t6-;4-/m00/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide?
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 319.43 g/mol, XLogP of 0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 68508171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).