tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate

C16H29NO5 — CID 162694834

IUPACtert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate
SMILESCC(C)(C)CC(=O)N[C@H](C(=O)OC(C)(C)C)[C@H]1COC[C@@H]1O
InChIInChI=1S/C16H29NO5/c1-15(2,3)7-12(19)17-13(10-8-21-9-11(10)18)14(20)22-16(4,5)6/h10-11,13,18H,7-9H2,1-6H3,(H,17,19)/t10-,11-,13-/m0/s1
InChIKeyLSNDQFPQZMALEJ-GVXVVHGQSA-N
MW315.41 g/mol
LogP1.26
Rot. Bonds4

About tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate

tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate (PubChem CID 162694834) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate
PubChem CID162694834
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Nametert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate
SMILESCC(C)(C)CC(=O)N[C@H](C(=O)OC(C)(C)C)[C@H]1COC[C@@H]1O
InChIInChI=1S/C16H29NO5/c1-15(2,3)7-12(19)17-13(10-8-21-9-11(10)18)14(20)22-16(4,5)6/h10-11,13,18H,7-9H2,1-6H3,(H,17,19)/t10-,11-,13-/m0/s1
InChIKeyLSNDQFPQZMALEJ-GVXVVHGQSA-N
XLogP1.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate with MolForge

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Related Compounds

tert-butyl (2R)-2-[(3S,4S)-4-aminooxolan-3-yl]-2-(3,3-dimethylbutanoylamino)acetate
CID 162694815
tert-butyl (2S)-2-[(1R,2S)-2-hydroxycyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 149454210
diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate
CID 139791909
tert-butyl 4-hydroxyoxolane-3-carboxylate
CID 11412816
tert-butyl N-[(3S,4S)-4-[amino(phenyl)methyl]oxolan-3-yl]carbamate
CID 138014700
2-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutanoic acid
CID 130502975
tert-butyl N-[4-(3,3-dimethylbutanoylamino)cyclohexyl]carbamate
CID 86277406
4-(1-aminopropyl)oxolan-3-ol
CID 55288646
butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 166728601
tert-butyl N-[(4S)-4-aminooxolan-3-yl]carbamate
CID 146408189
tert-butyl N-[1-[(3-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl)amino]-1-oxopentan-3-yl]carbamate
CID 70096773
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate?
The IUPAC name of tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate (CID 162694834) is tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate.
What is the SMILES notation for tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate?
The canonical SMILES for tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate is CC(C)(C)CC(=O)N[C@H](C(=O)OC(C)(C)C)[C@H]1COC[C@@H]1O.
What is the InChIKey of tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate?
The InChIKey is LSNDQFPQZMALEJ-GVXVVHGQSA-N. The full InChI is InChI=1S/C16H29NO5/c1-15(2,3)7-12(19)17-13(10-8-21-9-11(10)18)14(20)22-16(4,5)6/h10-11,13,18H,7-9H2,1-6H3,(H,17,19)/t10-,11-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate?
tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate has a molecular weight of 315.41 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-2-[(3S,4R)-4-hydroxyoxolan-3-yl]acetate is sourced from PubChem (CID 162694834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).