N-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide

C24H44N2O2Si — CID 57028743

IUPACN-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide
SMILESCCCCCCC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)NCc1ccccc1
InChIInChI=1S/C24H44N2O2Si/c1-8-9-10-14-17-23(27)26-22(19-28-29(6,7)24(3,4)5)20(2)25-18-21-15-12-11-13-16-21/h11-13,15-16,20,22,25H,8-10,14,17-19H2,1-7H3,(H,26,27)/t20-,22-/m1/s1
InChIKeyKPGPYAROPSAQRS-IFMALSPDSA-N
MW420.71 g/mol
LogP5.64
Rot. Bonds13

About N-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide

N-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide (PubChem CID 57028743) has the molecular formula C24H44N2O2Si and a molecular weight of 420.71 g/mol. Its IUPAC name is N-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide
PubChem CID57028743
Molecular FormulaC24H44N2O2Si
Molecular Weight420.71 g/mol
Exact Mass420.32
IUPAC NameN-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide
SMILESCCCCCCC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)NCc1ccccc1
InChIInChI=1S/C24H44N2O2Si/c1-8-9-10-14-17-23(27)26-22(19-28-29(6,7)24(3,4)5)20(2)25-18-21-15-12-11-13-16-21/h11-13,15-16,20,22,25H,8-10,14,17-19H2,1-7H3,(H,26,27)/t20-,22-/m1/s1
InChIKeyKPGPYAROPSAQRS-IFMALSPDSA-N
XLogP5.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-N-[(1R)-1-[[3-(butylamino)-3-oxopropyl]-dihydroxysilyl]-3-methylbutyl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide
CID 71450320
(2S)-2-acetamido-3-methoxy-N-[[4-(2-trimethylsilylethynyl)phenyl]methyl]propanamide
CID 45486472
(2R)-2-acetamido-3-methoxy-N-[[4-(2-trimethylsilylethynyl)phenyl]methyl]propanamide
CID 45486487
(2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide
CID 134231375
(2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide
CID 10641410
(2S)-2-acetamido-N-benzyl-6-(propylamino)hexanamide
CID 460421
(E)-N-benzyl-3-methyl-5-triethoxysilylpent-3-enamide
CID 15965604
2-acetamido-N-benzyl-6-(propylamino)hexanamide
CID 370434
(2S)-1-benzyl-N-(3-methoxypropyl)-7-oxoazepane-2-carboxamide
CID 164636473
(2S)-2-acetamido-N-[5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enyl]-3-phenylpropanamide
CID 54551491
2-(3-amino-2-oxo-6-phenyl-1H-pyridin-4-yl)-N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]acetamide
CID 67820963
(2S)-2-acetamido-N-[(Z)-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enyl]-3-phenylpropanamide
CID 70365570

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide?
The IUPAC name of N-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide (CID 57028743) is N-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide.
What is the SMILES notation for N-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide?
The canonical SMILES for N-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide is CCCCCCC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)NCc1ccccc1.
What is the InChIKey of N-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide?
The InChIKey is KPGPYAROPSAQRS-IFMALSPDSA-N. The full InChI is InChI=1S/C24H44N2O2Si/c1-8-9-10-14-17-23(27)26-22(19-28-29(6,7)24(3,4)5)20(2)25-18-21-15-12-11-13-16-21/h11-13,15-16,20,22,25H,8-10,14,17-19H2,1-7H3,(H,26,27)/t20-,22-/m1/s1.
What are the key properties of N-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide?
N-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide has a molecular weight of 420.71 g/mol, XLogP of 5.64, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-(benzylamino)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]heptanamide is sourced from PubChem (CID 57028743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).