(2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one

C12H26N2O2 — CID 166714550

IUPAC(2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one
SMILESCCC(CC)N[C@@H](CO)C(=O)C(C)(C)NC
InChIInChI=1S/C12H26N2O2/c1-6-9(7-2)14-10(8-15)11(16)12(3,4)13-5/h9-10,13-15H,6-8H2,1-5H3/t10-/m0/s1
InChIKeyHDUPVUJFQRZNOV-JTQLQIEISA-N
MW230.35 g/mol
LogP0.69
Rot. Bonds8

About (2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one

(2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one (PubChem CID 166714550) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is (2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one
PubChem CID166714550
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Name(2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one
SMILESCCC(CC)N[C@@H](CO)C(=O)C(C)(C)NC
InChIInChI=1S/C12H26N2O2/c1-6-9(7-2)14-10(8-15)11(16)12(3,4)13-5/h9-10,13-15H,6-8H2,1-5H3/t10-/m0/s1
InChIKeyHDUPVUJFQRZNOV-JTQLQIEISA-N
XLogP0.69
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one?
The IUPAC name of (2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one (CID 166714550) is (2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one.
What is the SMILES notation for (2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one?
The canonical SMILES for (2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one is CCC(CC)N[C@@H](CO)C(=O)C(C)(C)NC.
What is the InChIKey of (2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one?
The InChIKey is HDUPVUJFQRZNOV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H26N2O2/c1-6-9(7-2)14-10(8-15)11(16)12(3,4)13-5/h9-10,13-15H,6-8H2,1-5H3/t10-/m0/s1.
What are the key properties of (2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one?
(2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one has a molecular weight of 230.35 g/mol, XLogP of 0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-hydroxy-4-methyl-4-(methylamino)-2-(pentan-3-ylamino)pentan-3-one is sourced from PubChem (CID 166714550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).