tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate

C16H28N2O6 — CID 70803855

IUPACtert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCOC1OC(=O)C[C@@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O6/c1-6-7-8-22-14-11(9-12(19)23-14)18-13(20)10(2)17-15(21)24-16(3,4)5/h10-11,14H,6-9H2,1-5H3,(H,17,21)(H,18,20)/t10-,11-,14?/m0/s1
InChIKeyCOQVYEUREIGYLO-RFMBEDMFSA-N
MW344.41 g/mol
LogP1.47
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 70803855) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID70803855
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Nametert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCOC1OC(=O)C[C@@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O6/c1-6-7-8-22-14-11(9-12(19)23-14)18-13(20)10(2)17-15(21)24-16(3,4)5/h10-11,14H,6-9H2,1-5H3,(H,17,21)(H,18,20)/t10-,11-,14?/m0/s1
InChIKeyCOQVYEUREIGYLO-RFMBEDMFSA-N
XLogP1.47
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
N-(2-tert-butylphenyl)-N'-[1-[(2-ethoxy-5-oxooxolan-3-yl)amino]-1-oxopropan-2-yl]oxamide
CID 22134588
tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
CID 60730983
tert-butyl N-[1-oxo-1-[2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)carbamoyl]piperidin-1-yl]propan-2-yl]carbamate
CID 22977789
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
methyl (2S,3S)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]oxane-2-carboxylate
CID 56654297
tert-butyl N-[(2R)-1-oxo-1-[2-(2-propoxyethoxy)ethylamino]propan-2-yl]carbamate
CID 59067465
tert-butyl N-[(2S)-1-(4-butoxycyclohexyl)oxy-3-hydroxypropan-2-yl]carbamate
CID 122497549
methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate;hydrate
CID 139176935
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
CID 75406864

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 70803855) is tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate is CCCCOC1OC(=O)C[C@@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is COQVYEUREIGYLO-RFMBEDMFSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-6-7-8-22-14-11(9-12(19)23-14)18-13(20)10(2)17-15(21)24-16(3,4)5/h10-11,14H,6-9H2,1-5H3,(H,17,21)(H,18,20)/t10-,11-,14?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 344.41 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(3S)-2-butoxy-5-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70803855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).