[2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid

C13H27N3O4 — CID 57453886

IUPAC[2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)(C(N)CNC(=O)O)C(C)(C)C
InChIInChI=1S/C13H27N3O4/c1-11(2,3)13(12(4,5)6,16-10(19)20)8(14)7-15-9(17)18/h8,15-16H,7,14H2,1-6H3,(H,17,18)(H,19,20)
InChIKeyQXEXKJIEWLKDJV-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.68
Rot. Bonds4

About [2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid

[2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid (PubChem CID 57453886) has the molecular formula C13H27N3O4 and a molecular weight of 289.38 g/mol. Its IUPAC name is [2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid
PubChem CID57453886
Molecular FormulaC13H27N3O4
Molecular Weight289.38 g/mol
Exact Mass289.20
IUPAC Name[2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)(C(N)CNC(=O)O)C(C)(C)C
InChIInChI=1S/C13H27N3O4/c1-11(2,3)13(12(4,5)6,16-10(19)20)8(14)7-15-9(17)18/h8,15-16H,7,14H2,1-6H3,(H,17,18)(H,19,20)
InChIKeyQXEXKJIEWLKDJV-UHFFFAOYSA-N
XLogP1.68
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-amino-4,4-dimethylpentyl]carbamic acid
CID 87077916
[2-[(carboxyamino)methyl]-3,3-dimethylbutyl]carbamic acid
CID 90470587
(2-aminooxy-3,3-dimethylbutyl)carbamic acid
CID 146400959
(3,3-dimethyl-2-sulfanylbutyl)carbamic acid
CID 87374025
[(2S)-2-amino-4-methylpentyl]carbamic acid
CID 155804554
(2-amino-3-propan-2-yloxypropyl)carbamic acid
CID 90113909
(2-amino-3-methoxypropyl)carbamic acid;2,2,2-trifluoroacetic acid
CID 90114571
2,2-dimethoxyethylcarbamic acid
CID 18938836
[(2S)-2-methylbutyl]carbamic acid
CID 147069594
2-(carboxyamino)pentan-2-ylcarbamic acid
CID 174501880
(2-hydroxy-3-methylbutyl)carbamic acid
CID 135330394
(3,3-difluoro-2-methylpropyl)carbamic acid
CID 88688289

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid?
The IUPAC name of [2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid (CID 57453886) is [2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid.
What is the SMILES notation for [2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid?
The canonical SMILES for [2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid is CC(C)(C)C(NC(=O)O)(C(N)CNC(=O)O)C(C)(C)C.
What is the InChIKey of [2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid?
The InChIKey is QXEXKJIEWLKDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4/c1-11(2,3)13(12(4,5)6,16-10(19)20)8(14)7-15-9(17)18/h8,15-16H,7,14H2,1-6H3,(H,17,18)(H,19,20).
What are the key properties of [2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid?
[2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid has a molecular weight of 289.38 g/mol, XLogP of 1.68, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-tert-butyl-1-(carboxyamino)-4,4-dimethylpentan-3-yl]carbamic acid is sourced from PubChem (CID 57453886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).