(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate

C13H22NO5- — CID 7168105

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCOCC1)C(=O)[O-]
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-10(11(15)16)8-9-4-6-18-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/p-1/t10-/m0/s1
InChIKeyNKYZORHKIYSSEL-JTQLQIEISA-M
MW272.32 g/mol
LogP0.45
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate (PubChem CID 7168105) has the molecular formula C13H22NO5- and a molecular weight of 272.32 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
PubChem CID7168105
Molecular FormulaC13H22NO5-
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCOCC1)C(=O)[O-]
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-10(11(15)16)8-9-4-6-18-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/p-1/t10-/m0/s1
InChIKeyNKYZORHKIYSSEL-JTQLQIEISA-M
XLogP0.45
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
CID 75412573
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate
CID 169193703
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
tert-butyl N-[3-cyclobutyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 58987170
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
tert-butyl N-[1-[(4-cyanooxan-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 22260478
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-3-yl)propanoate
CID 169233574
tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate
CID 144719405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate (CID 7168105) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate is CC(C)(C)OC(=O)N[C@@H](CC1CCOCC1)C(=O)[O-].
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate?
The InChIKey is NKYZORHKIYSSEL-JTQLQIEISA-M. The full InChI is InChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-10(11(15)16)8-9-4-6-18-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate has a molecular weight of 272.32 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate is sourced from PubChem (CID 7168105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).