2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one

C22H47N3O3 — CID 159548736

IUPAC2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one
SMILESCC(=O)C(C)NC(C)C.CC(C)C(=O)C(C)N.CC(C)NC(C)C(=O)C(C)C
InChIInChI=1S/C9H19NO.C7H15NO.C6H13NO/c1-6(2)9(11)8(5)10-7(3)4;1-5(2)8-6(3)7(4)9;1-4(2)6(8)5(3)7/h6-8,10H,1-5H3;5-6,8H,1-4H3;4-5H,7H2,1-3H3
InChIKeyMFCWJANYPSUYIJ-UHFFFAOYSA-N
MW401.64 g/mol
LogP3.12
Rot. Bonds9

About 2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one

2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one (PubChem CID 159548736) has the molecular formula C22H47N3O3 and a molecular weight of 401.64 g/mol. Its IUPAC name is 2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one.

Molecular Properties

Compound Name2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one
PubChem CID159548736
Molecular FormulaC22H47N3O3
Molecular Weight401.64 g/mol
Exact Mass401.36
IUPAC Name2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one
SMILESCC(=O)C(C)NC(C)C.CC(C)C(=O)C(C)N.CC(C)NC(C)C(=O)C(C)C
InChIInChI=1S/C9H19NO.C7H15NO.C6H13NO/c1-6(2)9(11)8(5)10-7(3)4;1-5(2)8-6(3)7(4)9;1-4(2)6(8)5(3)7/h6-8,10H,1-5H3;5-6,8H,1-4H3;4-5H,7H2,1-3H3
InChIKeyMFCWJANYPSUYIJ-UHFFFAOYSA-N
XLogP3.12
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one?
The IUPAC name of 2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one (CID 159548736) is 2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one.
What is the SMILES notation for 2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one?
The canonical SMILES for 2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one is CC(=O)C(C)NC(C)C.CC(C)C(=O)C(C)N.CC(C)NC(C)C(=O)C(C)C.
What is the InChIKey of 2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one?
The InChIKey is MFCWJANYPSUYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.C7H15NO.C6H13NO/c1-6(2)9(11)8(5)10-7(3)4;1-5(2)8-6(3)7(4)9;1-4(2)6(8)5(3)7/h6-8,10H,1-5H3;5-6,8H,1-4H3;4-5H,7H2,1-3H3.
What are the key properties of 2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one?
2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one has a molecular weight of 401.64 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylpentan-3-one;2-methyl-4-(propan-2-ylamino)pentan-3-one;3-(propan-2-ylamino)butan-2-one is sourced from PubChem (CID 159548736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).