(2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid

C11H20N2O3S — CID 110837384

IUPAC(2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1CCCN1C)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-13-6-3-4-9(13)10(14)12-8(11(15)16)5-7-17-2/h8-9H,3-7H2,1-2H3,(H,12,14)(H,15,16)/t8-,9?/m0/s1
InChIKeyAZWGPXWNZZZXHE-IENPIDJESA-N
MW260.36 g/mol
LogP0.40
Rot. Bonds6

About (2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 110837384) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is (2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID110837384
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name(2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1CCCN1C)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-13-6-3-4-9(13)10(14)12-8(11(15)16)5-7-17-2/h8-9H,3-7H2,1-2H3,(H,12,14)(H,15,16)/t8-,9?/m0/s1
InChIKeyAZWGPXWNZZZXHE-IENPIDJESA-N
XLogP0.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18221121
(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 118773170
3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18490316
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238442
3-amino-4-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252161
2-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18490257
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22697669
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18490490
2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18485828
2-[[1-[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18312929
4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 110837384) is (2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C1CCCN1C)C(=O)O.
What is the InChIKey of (2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AZWGPXWNZZZXHE-IENPIDJESA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-13-6-3-4-9(13)10(14)12-8(11(15)16)5-7-17-2/h8-9H,3-7H2,1-2H3,(H,12,14)(H,15,16)/t8-,9?/m0/s1.
What are the key properties of (2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 260.36 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylpyrrolidine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 110837384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).