[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid

C6H13NO4 — CID 87853068

IUPAC[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid
SMILESCC(C)(O)[C@H](CO)NC(=O)O
InChIInChI=1S/C6H13NO4/c1-6(2,11)4(3-8)7-5(9)10/h4,7-8,11H,3H2,1-2H3,(H,9,10)/t4-/m0/s1
InChIKeyGCTNOLXKIVVOCY-BYPYZUCNSA-N
MW163.17 g/mol
LogP-0.61
Rot. Bonds3

About [(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid

[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid (PubChem CID 87853068) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is [(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid
PubChem CID87853068
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid
SMILESCC(C)(O)[C@H](CO)NC(=O)O
InChIInChI=1S/C6H13NO4/c1-6(2,11)4(3-8)7-5(9)10/h4,7-8,11H,3H2,1-2H3,(H,9,10)/t4-/m0/s1
InChIKeyGCTNOLXKIVVOCY-BYPYZUCNSA-N
XLogP-0.61
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid (CID 87853068) is [(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid is CC(C)(O)[C@H](CO)NC(=O)O.
What is the InChIKey of [(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid?
The InChIKey is GCTNOLXKIVVOCY-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H13NO4/c1-6(2,11)4(3-8)7-5(9)10/h4,7-8,11H,3H2,1-2H3,(H,9,10)/t4-/m0/s1.
What are the key properties of [(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid?
[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid has a molecular weight of 163.17 g/mol, XLogP of -0.61, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87853068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).