N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide

C18H36N2O3 — CID 59870425

IUPACN-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide
SMILESCC(C)C(=O)CC(C)(C)C(C)(C)C(=O)N[C@@H](C)[C@H](O)CN(C)C
InChIInChI=1S/C18H36N2O3/c1-12(2)14(21)10-17(4,5)18(6,7)16(23)19-13(3)15(22)11-20(8)9/h12-13,15,22H,10-11H2,1-9H3,(H,19,23)/t13-,15+/m0/s1
InChIKeyKFKRWVKDCIXBHD-DZGCQCFKSA-N
MW328.50 g/mol
LogP2.08
Rot. Bonds9

About N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide

N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide (PubChem CID 59870425) has the molecular formula C18H36N2O3 and a molecular weight of 328.50 g/mol. Its IUPAC name is N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide
PubChem CID59870425
Molecular FormulaC18H36N2O3
Molecular Weight328.50 g/mol
Exact Mass328.27
IUPAC NameN-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide
SMILESCC(C)C(=O)CC(C)(C)C(C)(C)C(=O)N[C@@H](C)[C@H](O)CN(C)C
InChIInChI=1S/C18H36N2O3/c1-12(2)14(21)10-17(4,5)18(6,7)16(23)19-13(3)15(22)11-20(8)9/h12-13,15,22H,10-11H2,1-9H3,(H,19,23)/t13-,15+/m0/s1
InChIKeyKFKRWVKDCIXBHD-DZGCQCFKSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide?
The IUPAC name of N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide (CID 59870425) is N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide.
What is the SMILES notation for N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide?
The canonical SMILES for N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide is CC(C)C(=O)CC(C)(C)C(C)(C)C(=O)N[C@@H](C)[C@H](O)CN(C)C.
What is the InChIKey of N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide?
The InChIKey is KFKRWVKDCIXBHD-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H36N2O3/c1-12(2)14(21)10-17(4,5)18(6,7)16(23)19-13(3)15(22)11-20(8)9/h12-13,15,22H,10-11H2,1-9H3,(H,19,23)/t13-,15+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide?
N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide has a molecular weight of 328.50 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2,2,3,3,6-pentamethyl-5-oxoheptanamide is sourced from PubChem (CID 59870425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).