(2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one

C9H18N2OS — CID 99703865

IUPAC(2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCSC[C@@H]1CCCN1C(=O)[C@H](C)N
InChIInChI=1S/C9H18N2OS/c1-7(10)9(12)11-5-3-4-8(11)6-13-2/h7-8H,3-6,10H2,1-2H3/t7-,8-/m0/s1
InChIKeyGSGOVDURPYHOLV-YUMQZZPRSA-N
MW202.32 g/mol
LogP0.69
Rot. Bonds3

About (2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one

(2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 99703865) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID99703865
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name(2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCSC[C@@H]1CCCN1C(=O)[C@H](C)N
InChIInChI=1S/C9H18N2OS/c1-7(10)9(12)11-5-3-4-8(11)6-13-2/h7-8H,3-6,10H2,1-2H3/t7-,8-/m0/s1
InChIKeyGSGOVDURPYHOLV-YUMQZZPRSA-N
XLogP0.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99703866
2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 86814757
N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]acetamide
CID 66567586
2-[1-[(2S)-2-aminopropanoyl]piperidin-2-yl]acetamide;hydrochloride
CID 119307888
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119631035
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 58333551
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 28706895
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261
(2S)-1-[(2R)-2-acetylpyrrolidin-1-yl]-2-aminopropan-1-one
CID 59945910
2-amino-1-(2,3-dimethylpiperidin-1-yl)propan-1-one
CID 62123034
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034
(2S)-2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119288459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one (CID 99703865) is (2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one is CSC[C@@H]1CCCN1C(=O)[C@H](C)N.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is GSGOVDURPYHOLV-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-7(10)9(12)11-5-3-4-8(11)6-13-2/h7-8H,3-6,10H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 202.32 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 99703865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).