(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid

C13H22N2O5 — CID 123195717

IUPAC(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1C[C@@H](C)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C13H22N2O5/c1-7(2)10(14-13(19)20-4)11(16)15-6-8(3)5-9(15)12(17)18/h7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-,10?/m0/s1
InChIKeyOIMMROLQHVVTNF-XMCUXHSSSA-N
MW286.33 g/mol
LogP0.69
Rot. Bonds4

About (2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 123195717) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
PubChem CID123195717
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1C[C@@H](C)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C13H22N2O5/c1-7(2)10(14-13(19)20-4)11(16)15-6-8(3)5-9(15)12(17)18/h7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-,10?/m0/s1
InChIKeyOIMMROLQHVVTNF-XMCUXHSSSA-N
XLogP0.69
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 23435303
CID 23435303
(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857479
1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 66620290
5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 129094814
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 11595335
methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58536799
methyl (4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 69048853
(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67106735
(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 87271025
methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971232
(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
CID 58663929

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid (CID 123195717) is (2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid is COC(=O)NC(C(=O)N1C[C@@H](C)C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is OIMMROLQHVVTNF-XMCUXHSSSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-7(2)10(14-13(19)20-4)11(16)15-6-8(3)5-9(15)12(17)18/h7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-,10?/m0/s1.
What are the key properties of (2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123195717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).