1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one

C39H77N3O9 — CID 157387760

IUPAC1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCN.CC(C)(C)C(=O)CN.CC(C)[C@H](N)C(=O)C(C)(C)C.CCC(=O)C(C)(C)C.CCCC(=O)C(C)(C)C.O=C=O.O=C=O
InChIInChI=1S/C9H19NO.C8H16O.C7H15NO.C7H14O.C6H13NO.2CO2/c1-6(2)7(10)8(11)9(3,4)5;1-5-6-7(9)8(2,3)4;1-7(2,3)6(9)4-5-8;1-5-6(8)7(2,3)4;1-6(2,3)5(8)4-7;2*2-1-3/h6-7H,10H2,1-5H3;5-6H2,1-4H3;4-5,8H2,1-3H3;5H2,1-4H3;4,7H2,1-3H3;;/t7-;;;;;;/m0....../s1
InChIKeyBLPZVAXUJMOZES-OUSMYYAFSA-N
MW732.06 g/mol
LogP6.34
Rot. Bonds8

About 1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one

1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one (PubChem CID 157387760) has the molecular formula C39H77N3O9 and a molecular weight of 732.06 g/mol. Its IUPAC name is 1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one.

Molecular Properties

Compound Name1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
PubChem CID157387760
Molecular FormulaC39H77N3O9
Molecular Weight732.06 g/mol
Exact Mass731.57
IUPAC Name1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCN.CC(C)(C)C(=O)CN.CC(C)[C@H](N)C(=O)C(C)(C)C.CCC(=O)C(C)(C)C.CCCC(=O)C(C)(C)C.O=C=O.O=C=O
InChIInChI=1S/C9H19NO.C8H16O.C7H15NO.C7H14O.C6H13NO.2CO2/c1-6(2)7(10)8(11)9(3,4)5;1-5-6-7(9)8(2,3)4;1-7(2,3)6(9)4-5-8;1-5-6(8)7(2,3)4;1-6(2,3)5(8)4-7;2*2-1-3/h6-7H,10H2,1-5H3;5-6H2,1-4H3;4-5,8H2,1-3H3;5H2,1-4H3;4,7H2,1-3H3;;/t7-;;;;;;/m0....../s1
InChIKeyBLPZVAXUJMOZES-OUSMYYAFSA-N
XLogP6.34
TPSA231.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.06
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one?
The IUPAC name of 1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one (CID 157387760) is 1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one.
What is the SMILES notation for 1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one?
The canonical SMILES for 1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one is CC(C)(C)C(=O)CCN.CC(C)(C)C(=O)CN.CC(C)[C@H](N)C(=O)C(C)(C)C.CCC(=O)C(C)(C)C.CCCC(=O)C(C)(C)C.O=C=O.O=C=O.
What is the InChIKey of 1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one?
The InChIKey is BLPZVAXUJMOZES-OUSMYYAFSA-N. The full InChI is InChI=1S/C9H19NO.C8H16O.C7H15NO.C7H14O.C6H13NO.2CO2/c1-6(2)7(10)8(11)9(3,4)5;1-5-6-7(9)8(2,3)4;1-7(2,3)6(9)4-5-8;1-5-6(8)7(2,3)4;1-6(2,3)5(8)4-7;2*2-1-3/h6-7H,10H2,1-5H3;5-6H2,1-4H3;4-5,8H2,1-3H3;5H2,1-4H3;4,7H2,1-3H3;;/t7-;;;;;;/m0....../s1.
What are the key properties of 1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one?
1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one has a molecular weight of 732.06 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3,3-dimethylbutan-2-one;1-amino-4,4-dimethylpentan-3-one;(4S)-4-amino-2,2,5-trimethylhexan-3-one;bis(carbon dioxide);2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one is sourced from PubChem (CID 157387760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).