N-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide

C21H42N2O2 — CID 15610303

IUPACN-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C21H42N2O2/c1-7-8-9-10-11-12-13-14-15-16-18(24)22-19(17(2)3)20(25)23-21(4,5)6/h17,19H,7-16H2,1-6H3,(H,22,24)(H,23,25)/t19-/m0/s1
InChIKeyPHMPVKHSGNNPDY-IBGZPJMESA-N
MW354.58 g/mol
LogP4.96
Rot. Bonds13

About N-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide

N-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide (PubChem CID 15610303) has the molecular formula C21H42N2O2 and a molecular weight of 354.58 g/mol. Its IUPAC name is N-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide
PubChem CID15610303
Molecular FormulaC21H42N2O2
Molecular Weight354.58 g/mol
Exact Mass354.32
IUPAC NameN-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C21H42N2O2/c1-7-8-9-10-11-12-13-14-15-16-18(24)22-19(17(2)3)20(25)23-21(4,5)6/h17,19H,7-16H2,1-6H3,(H,22,24)(H,23,25)/t19-/m0/s1
InChIKeyPHMPVKHSGNNPDY-IBGZPJMESA-N
XLogP4.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.58
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
N-[(3S)-2-methyl-4-oxopentan-3-yl]decanamide
CID 158440925
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]heptanamide
CID 171520136
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide
CID 65448032
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)nonanamide
CID 65450288
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
CID 173193543
CID 173193543

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide?
The IUPAC name of N-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide (CID 15610303) is N-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide.
What is the SMILES notation for N-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide?
The canonical SMILES for N-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C.
What is the InChIKey of N-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide?
The InChIKey is PHMPVKHSGNNPDY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H42N2O2/c1-7-8-9-10-11-12-13-14-15-16-18(24)22-19(17(2)3)20(25)23-21(4,5)6/h17,19H,7-16H2,1-6H3,(H,22,24)(H,23,25)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide?
N-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide has a molecular weight of 354.58 g/mol, XLogP of 4.96, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]dodecanamide is sourced from PubChem (CID 15610303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).