(2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide

C13H29N3O2 — CID 155088912

IUPAC(2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide
SMILESCC[C@H](C)C(NC(O)C(C)(C)N(C)C)C(=O)NC
InChIInChI=1S/C13H29N3O2/c1-8-9(2)10(11(17)14-5)15-12(18)13(3,4)16(6)7/h9-10,12,15,18H,8H2,1-7H3,(H,14,17)/t9-,10?,12?/m0/s1
InChIKeyBJJKNUCPINMWBW-BMQDGWLCSA-N
MW259.39 g/mol
LogP0.40
Rot. Bonds7

About (2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide

(2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide (PubChem CID 155088912) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide
PubChem CID155088912
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Name(2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide
SMILESCC[C@H](C)C(NC(O)C(C)(C)N(C)C)C(=O)NC
InChIInChI=1S/C13H29N3O2/c1-8-9(2)10(11(17)14-5)15-12(18)13(3,4)16(6)7/h9-10,12,15,18H,8H2,1-7H3,(H,14,17)/t9-,10?,12?/m0/s1
InChIKeyBJJKNUCPINMWBW-BMQDGWLCSA-N
XLogP0.40
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide?
The IUPAC name of (2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide (CID 155088912) is (2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide?
The canonical SMILES for (2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide is CC[C@H](C)C(NC(O)C(C)(C)N(C)C)C(=O)NC.
What is the InChIKey of (2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide?
The InChIKey is BJJKNUCPINMWBW-BMQDGWLCSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-8-9(2)10(11(17)14-5)15-12(18)13(3,4)16(6)7/h9-10,12,15,18H,8H2,1-7H3,(H,14,17)/t9-,10?,12?/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide?
(2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide has a molecular weight of 259.39 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(dimethylamino)-1-hydroxy-2-methylpropyl]amino]-N,3-dimethylpentanamide is sourced from PubChem (CID 155088912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).