6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C13H24BrNO6 — CID 175201777

IUPAC6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCOC(CBr)(CCC(NC(=O)OC(C)(C)C)C(=O)O)OC
InChIInChI=1S/C13H24BrNO6/c1-12(2,3)21-11(18)15-9(10(16)17)6-7-13(8-14,19-4)20-5/h9H,6-8H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyFJWZFIVHFQQSGL-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.13
Rot. Bonds8

About 6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 175201777) has the molecular formula C13H24BrNO6 and a molecular weight of 370.24 g/mol. Its IUPAC name is 6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID175201777
Molecular FormulaC13H24BrNO6
Molecular Weight370.24 g/mol
Exact Mass369.08
IUPAC Name6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCOC(CBr)(CCC(NC(=O)OC(C)(C)C)C(=O)O)OC
InChIInChI=1S/C13H24BrNO6/c1-12(2,3)21-11(18)15-9(10(16)17)6-7-13(8-14,19-4)20-5/h9H,6-8H2,1-5H3,(H,15,18)(H,16,17)
InChIKeyFJWZFIVHFQQSGL-UHFFFAOYSA-N
XLogP2.13
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
9-methoxy-5,9-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoic acid
CID 170880719
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-4-(diethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 95298292
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(2S)-5-methyl-6-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 157241573
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 175201777) is 6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is COC(CBr)(CCC(NC(=O)OC(C)(C)C)C(=O)O)OC.
What is the InChIKey of 6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is FJWZFIVHFQQSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO6/c1-12(2,3)21-11(18)15-9(10(16)17)6-7-13(8-14,19-4)20-5/h9H,6-8H2,1-5H3,(H,15,18)(H,16,17).
What are the key properties of 6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 370.24 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5,5-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 175201777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).