methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate

C12H22N2O4 — CID 171509705

IUPACmethyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)C(C)C
InChIInChI=1S/C12H22N2O4/c1-7(2)9(13)10(15)11(16)14-6-4-5-8(14)12(17)18-3/h7-10,15H,4-6,13H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyUCLCHJWFVUTOCB-AEJSXWLSSA-N
MW258.32 g/mol
LogP-0.51
Rot. Bonds4

About methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 171509705) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID171509705
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)C(C)C
InChIInChI=1S/C12H22N2O4/c1-7(2)9(13)10(15)11(16)14-6-4-5-8(14)12(17)18-3/h7-10,15H,4-6,13H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyUCLCHJWFVUTOCB-AEJSXWLSSA-N
XLogP-0.51
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate (CID 171509705) is methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)C(C)C.
What is the InChIKey of methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is UCLCHJWFVUTOCB-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7(2)9(13)10(15)11(16)14-6-4-5-8(14)12(17)18-3/h7-10,15H,4-6,13H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 258.32 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 171509705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).