(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide

C19H38N2O3S — CID 11090097

IUPAC(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide
SMILESCCCCCCCC(C[C@H](O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C19H38N2O3S/c1-6-7-8-9-10-11-14(12-15(22)13-25)17(23)21-16(18(24)20-5)19(2,3)4/h14-16,22,25H,6-13H2,1-5H3,(H,20,24)(H,21,23)/t14?,15-,16+/m0/s1
InChIKeyPNKICJSNJYXQOE-MERJSTESSA-N
MW374.59 g/mol
LogP2.92
Rot. Bonds12

About (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide

(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide (PubChem CID 11090097) has the molecular formula C19H38N2O3S and a molecular weight of 374.59 g/mol. Its IUPAC name is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide
PubChem CID11090097
Molecular FormulaC19H38N2O3S
Molecular Weight374.59 g/mol
Exact Mass374.26
IUPAC Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide
SMILESCCCCCCCC(C[C@H](O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C19H38N2O3S/c1-6-7-8-9-10-11-14(12-15(22)13-25)17(23)21-16(18(24)20-5)19(2,3)4/h14-16,22,25H,6-13H2,1-5H3,(H,20,24)(H,21,23)/t14?,15-,16+/m0/s1
InChIKeyPNKICJSNJYXQOE-MERJSTESSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide?
The IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide (CID 11090097) is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide.
What is the SMILES notation for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide?
The canonical SMILES for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide is CCCCCCCC(C[C@H](O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide?
The InChIKey is PNKICJSNJYXQOE-MERJSTESSA-N. The full InChI is InChI=1S/C19H38N2O3S/c1-6-7-8-9-10-11-14(12-15(22)13-25)17(23)21-16(18(24)20-5)19(2,3)4/h14-16,22,25H,6-13H2,1-5H3,(H,20,24)(H,21,23)/t14?,15-,16+/m0/s1.
What are the key properties of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide?
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide has a molecular weight of 374.59 g/mol, XLogP of 2.92, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(2S)-2-hydroxy-3-sulfanylpropyl]nonanamide is sourced from PubChem (CID 11090097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).