tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C19H33N3O6 — CID 102295516

IUPACtert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H33N3O6/c1-11(2)14(17(25)27-7)21-15(23)12(3)20-16(24)13-9-8-10-22(13)18(26)28-19(4,5)6/h11-14H,8-10H2,1-7H3,(H,20,24)(H,21,23)/t12-,13-,14-/m0/s1
InChIKeyIKPDTPLRAGRNOA-IHRRRGAJSA-N
MW399.49 g/mol
LogP1.20
Rot. Bonds6

About tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 102295516) has the molecular formula C19H33N3O6 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID102295516
Molecular FormulaC19H33N3O6
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Nametert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H33N3O6/c1-11(2)14(17(25)27-7)21-15(23)12(3)20-16(24)13-9-8-10-22(13)18(26)28-19(4,5)6/h11-14H,8-10H2,1-7H3,(H,20,24)(H,21,23)/t12-,13-,14-/m0/s1
InChIKeyIKPDTPLRAGRNOA-IHRRRGAJSA-N
XLogP1.20
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 175971296
tert-butyl (2R)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 75467174
tert-butyl (2S)-2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 15690074
(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 11758831
tert-butyl 2-(3-methylbutan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 73237927
tert-butyl (2R)-2-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 7154718
tert-butyl (2S)-2-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 7154716
methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate
CID 22214008
tert-butyl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54434342
tert-butyl 2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175147411
tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 57346302
tert-butyl 2-[[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71332934

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 102295516) is tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IKPDTPLRAGRNOA-IHRRRGAJSA-N. The full InChI is InChI=1S/C19H33N3O6/c1-11(2)14(17(25)27-7)21-15(23)12(3)20-16(24)13-9-8-10-22(13)18(26)28-19(4,5)6/h11-14H,8-10H2,1-7H3,(H,20,24)(H,21,23)/t12-,13-,14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102295516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).