2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid

C12H22N2O4S — CID 129324124

IUPAC2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid
SMILESCSC[C@@H](C)C(=O)N1C[C@@H](O)[C@@H](N(C)CC(=O)O)C1
InChIInChI=1S/C12H22N2O4S/c1-8(7-19-3)12(18)14-4-9(10(15)5-14)13(2)6-11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)/t8-,9+,10-/m1/s1
InChIKeyJCHMGRIHIIUGRA-KXUCPTDWSA-N
MW290.39 g/mol
LogP-0.43
Rot. Bonds6

About 2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid

2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 129324124) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID129324124
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid
SMILESCSC[C@@H](C)C(=O)N1C[C@@H](O)[C@@H](N(C)CC(=O)O)C1
InChIInChI=1S/C12H22N2O4S/c1-8(7-19-3)12(18)14-4-9(10(15)5-14)13(2)6-11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)/t8-,9+,10-/m1/s1
InChIKeyJCHMGRIHIIUGRA-KXUCPTDWSA-N
XLogP-0.43
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid (CID 129324124) is 2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid is CSC[C@@H](C)C(=O)N1C[C@@H](O)[C@@H](N(C)CC(=O)O)C1.
What is the InChIKey of 2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is JCHMGRIHIIUGRA-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-8(7-19-3)12(18)14-4-9(10(15)5-14)13(2)6-11(16)17/h8-10,15H,4-7H2,1-3H3,(H,16,17)/t8-,9+,10-/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 290.39 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 129324124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).