methyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate

C9H17N2O3+ — CID 135037503

IUPACmethyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C9H16N2O3/c1-6(9(13)14-2)11-8(12)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3,(H,11,12)/p+1/t6-,7-/m0/s1
InChIKeyOPUOLJFSVNAZEW-BQBZGAKWSA-O
MW201.25 g/mol
LogP-1.61
Rot. Bonds3

About methyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate

methyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate (PubChem CID 135037503) has the molecular formula C9H17N2O3+ and a molecular weight of 201.25 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate
PubChem CID135037503
Molecular FormulaC9H17N2O3+
Molecular Weight201.25 g/mol
Exact Mass201.12
IUPAC Namemethyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C9H16N2O3/c1-6(9(13)14-2)11-8(12)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3,(H,11,12)/p+1/t6-,7-/m0/s1
InChIKeyOPUOLJFSVNAZEW-BQBZGAKWSA-O
XLogP-1.61
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

L-Prolylglycine
CID 6426709
L-prolinylglycine zwitterion
CID 7408076
(2S)-aminobutyryl-L-proline n-butylamide
CID 11514390
(2S)-aminobutyryl-L-proline n-pentylamide
CID 11615987
(2S)-aminobutyryl-L-proline n-propylamide
CID 11637307
N-(Hydroxy(pyrrolidin-2-yl)methylidene)alanine
CID 418041
L-Prolyl-L-valine
CID 152307
Pro-val
CID 142984
L-Prolyl-L-alanine
CID 6347578
Ala-Pro-Gly
CID 11902903
(2S)-aminobutyryl-L-proline (R)-sec-butylamide
CID 11579736
H-Ala-Gly-Pro-Ala-OMe
CID 155536309

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate (CID 135037503) is methyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H]1CCC[NH2+]1.
What is the InChIKey of methyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate?
The InChIKey is OPUOLJFSVNAZEW-BQBZGAKWSA-O. The full InChI is InChI=1S/C9H16N2O3/c1-6(9(13)14-2)11-8(12)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3,(H,11,12)/p+1/t6-,7-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate?
methyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate has a molecular weight of 201.25 g/mol, XLogP of -1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propanoate is sourced from PubChem (CID 135037503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).