[(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate

C9H18N2O4 — CID 87303128

IUPAC[(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate
SMILESCNC(=O)[C@@H](OC(N)=O)C(O)C(C)(C)C
InChIInChI=1S/C9H18N2O4/c1-9(2,3)6(12)5(7(13)11-4)15-8(10)14/h5-6,12H,1-4H3,(H2,10,14)(H,11,13)/t5-,6?/m0/s1
InChIKeySFUZHTUETPIMGN-ZBHICJROSA-N
MW218.25 g/mol
LogP-0.40
Rot. Bonds3

About [(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate

[(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate (PubChem CID 87303128) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is [(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate
PubChem CID87303128
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name[(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate
SMILESCNC(=O)[C@@H](OC(N)=O)C(O)C(C)(C)C
InChIInChI=1S/C9H18N2O4/c1-9(2,3)6(12)5(7(13)11-4)15-8(10)14/h5-6,12H,1-4H3,(H2,10,14)(H,11,13)/t5-,6?/m0/s1
InChIKeySFUZHTUETPIMGN-ZBHICJROSA-N
XLogP-0.40
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate?
The IUPAC name of [(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate (CID 87303128) is [(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate.
What is the SMILES notation for [(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate?
The canonical SMILES for [(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate is CNC(=O)[C@@H](OC(N)=O)C(O)C(C)(C)C.
What is the InChIKey of [(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate?
The InChIKey is SFUZHTUETPIMGN-ZBHICJROSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-9(2,3)6(12)5(7(13)11-4)15-8(10)14/h5-6,12H,1-4H3,(H2,10,14)(H,11,13)/t5-,6?/m0/s1.
What are the key properties of [(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate?
[(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate has a molecular weight of 218.25 g/mol, XLogP of -0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-4,4-dimethyl-1-(methylamino)-1-oxopentan-2-yl] carbamate is sourced from PubChem (CID 87303128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).