[(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid

C11H22N4O2 — CID 54071129

IUPAC[(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)C[C@@H](CN=[N+]=[N-])N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H22N4O2/c1-8(2)6-9(7-13-14-12)15(10(16)17)11(3,4)5/h8-9H,6-7H2,1-5H3,(H,16,17)/t9-/m0/s1
InChIKeyMGNHXHWJVMJHFX-VIFPVBQESA-N
MW242.32 g/mol
LogP3.49
Rot. Bonds5

About [(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid

[(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid (PubChem CID 54071129) has the molecular formula C11H22N4O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is [(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid
PubChem CID54071129
Molecular FormulaC11H22N4O2
Molecular Weight242.32 g/mol
Exact Mass242.17
IUPAC Name[(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)C[C@@H](CN=[N+]=[N-])N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H22N4O2/c1-8(2)6-9(7-13-14-12)15(10(16)17)11(3,4)5/h8-9H,6-7H2,1-5H3,(H,16,17)/t9-/m0/s1
InChIKeyMGNHXHWJVMJHFX-VIFPVBQESA-N
XLogP3.49
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1-azido-4-methylpentan-2-yl)-tert-butylcarbamic acid
CID 19820738
(1-azido-4-methylpentan-2-yl)carbamic acid
CID 174780180
(2R)-3-azido-2-methylpropanoic acid
CID 13116883
(2S)-1-azido-4-methylpentan-2-ol
CID 99983319
[(2S)-4-azido-3-hydroxybutan-2-yl]carbamic acid
CID 118525657
1-aminopropan-2-yl(tert-butyl)carbamic acid
CID 18956038
(2S,3S)-2-amino-4-azido-3-methylbutanoic acid
CID 162717706
tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
CID 134561936
tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid
CID 135305760
3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid
CID 61161091
tert-butyl 4-azido-2-methylbutanoate
CID 150269304
(2R)-3-azido-2-(2-methylpropanoylamino)propanoic acid
CID 122451171

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid (CID 54071129) is [(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid is CC(C)C[C@@H](CN=[N+]=[N-])N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid?
The InChIKey is MGNHXHWJVMJHFX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N4O2/c1-8(2)6-9(7-13-14-12)15(10(16)17)11(3,4)5/h8-9H,6-7H2,1-5H3,(H,16,17)/t9-/m0/s1.
What are the key properties of [(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid?
[(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid has a molecular weight of 242.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-azido-4-methylpentan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 54071129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).