tert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C19H36N4O6 — CID 11729403

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCOC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H36N4O6/c1-9-28-18(27)23-22-16(25)14(12(4)5)21-15(24)13(10-11(2)3)20-17(26)29-19(6,7)8/h11-14H,9-10H2,1-8H3,(H,20,26)(H,21,24)(H,22,25)(H,23,27)/t13-,14-/m0/s1
InChIKeyCCIRNXXUWFWJAR-KBPBESRZSA-N
MW416.52 g/mol
LogP1.84
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 11729403) has the molecular formula C19H36N4O6 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID11729403
Molecular FormulaC19H36N4O6
Molecular Weight416.52 g/mol
Exact Mass416.26
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCOC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H36N4O6/c1-9-28-18(27)23-22-16(25)14(12(4)5)21-15(24)13(10-11(2)3)20-17(26)29-19(6,7)8/h11-14H,9-10H2,1-8H3,(H,20,26)(H,21,24)(H,22,25)(H,23,27)/t13-,14-/m0/s1
InChIKeyCCIRNXXUWFWJAR-KBPBESRZSA-N
XLogP1.84
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 11729403) is tert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCOC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is CCIRNXXUWFWJAR-KBPBESRZSA-N. The full InChI is InChI=1S/C19H36N4O6/c1-9-28-18(27)23-22-16(25)14(12(4)5)21-15(24)13(10-11(2)3)20-17(26)29-19(6,7)8/h11-14H,9-10H2,1-8H3,(H,20,26)(H,21,24)(H,22,25)(H,23,27)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 1.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-(2-ethoxycarbonylhydrazinyl)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11729403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).