[1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid

C14H28N2O3 — CID 67253327

IUPAC[1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(CN)C[C@@H]1CCCOC1
InChIInChI=1S/C14H28N2O3/c1-14(2,3)12(16-13(17)18)11(8-15)7-10-5-4-6-19-9-10/h10-12,16H,4-9,15H2,1-3H3,(H,17,18)/t10-,11?,12?/m0/s1
InChIKeyAXGQJEJSKCGZTA-UNXYVOJBSA-N
MW272.39 g/mol
LogP2.06
Rot. Bonds5

About [1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid

[1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid (PubChem CID 67253327) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is [1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid
PubChem CID67253327
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name[1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(CN)C[C@@H]1CCCOC1
InChIInChI=1S/C14H28N2O3/c1-14(2,3)12(16-13(17)18)11(8-15)7-10-5-4-6-19-9-10/h10-12,16H,4-9,15H2,1-3H3,(H,17,18)/t10-,11?,12?/m0/s1
InChIKeyAXGQJEJSKCGZTA-UNXYVOJBSA-N
XLogP2.06
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-amino-3-(oxepan-3-yl)propan-2-yl]carbamic acid
CID 69191542
[(2R)-1-amino-3-[(3R)-oxan-3-yl]propan-2-yl]-(2,2-dimethylpropyl)carbamic acid
CID 67251853
[(2S)-1-(methylamino)-3-(oxan-3-yl)propan-2-yl]carbamic acid
CID 67366140
[(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid
CID 67251502
2-fluoro-3-(oxan-3-yl)propan-1-amine
CID 105431675
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-3-yl)propanoate
CID 169233574
2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid
CID 82821482
(2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid
CID 129372190
4-amino-5-(oxan-3-yl)pentanoic acid
CID 63741616
molecular hydrogen;[(2R)-1-[(3R)-oxan-3-yl]butan-2-yl]urea;propane
CID 143487005
1-(oxan-3-yl)propan-2-amine
CID 63737520
3-methyl-2-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid
CID 110837478

Frequently Asked Questions

What is the IUPAC name of [1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid?
The IUPAC name of [1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid (CID 67253327) is [1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid.
What is the SMILES notation for [1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid?
The canonical SMILES for [1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid is CC(C)(C)C(NC(=O)O)C(CN)C[C@@H]1CCCOC1.
What is the InChIKey of [1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid?
The InChIKey is AXGQJEJSKCGZTA-UNXYVOJBSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-14(2,3)12(16-13(17)18)11(8-15)7-10-5-4-6-19-9-10/h10-12,16H,4-9,15H2,1-3H3,(H,17,18)/t10-,11?,12?/m0/s1.
What are the key properties of [1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid?
[1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid has a molecular weight of 272.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid is sourced from PubChem (CID 67253327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).