methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate

C18H31N3O6 — CID 163573089

IUPACmethyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CNC[C@@H]1C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C18H31N3O6/c1-9(2)13(17(24)26-5)20-15(22)11-7-19-8-12(11)16(23)21-14(10(3)4)18(25)27-6/h9-14,19H,7-8H2,1-6H3,(H,20,22)(H,21,23)/t11-,12-,13-,14-/m0/s1
InChIKeyGBBOSUCPKNAYLR-XUXIUFHCSA-N
MW385.46 g/mol
LogP-0.55
Rot. Bonds8

About methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 163573089) has the molecular formula C18H31N3O6 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate
PubChem CID163573089
Molecular FormulaC18H31N3O6
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Namemethyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CNC[C@@H]1C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C18H31N3O6/c1-9(2)13(17(24)26-5)20-15(22)11-7-19-8-12(11)16(23)21-14(10(3)4)18(25)27-6/h9-14,19H,7-8H2,1-6H3,(H,20,22)(H,21,23)/t11-,12-,13-,14-/m0/s1
InChIKeyGBBOSUCPKNAYLR-XUXIUFHCSA-N
XLogP-0.55
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate (CID 163573089) is methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@H]1CNC[C@@H]1C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is GBBOSUCPKNAYLR-XUXIUFHCSA-N. The full InChI is InChI=1S/C18H31N3O6/c1-9(2)13(17(24)26-5)20-15(22)11-7-19-8-12(11)16(23)21-14(10(3)4)18(25)27-6/h9-14,19H,7-8H2,1-6H3,(H,20,22)(H,21,23)/t11-,12-,13-,14-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 385.46 g/mol, XLogP of -0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 163573089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).