tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate

C25H45NO3Si — CID 10599023

IUPACtert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate
SMILESCC(C)[Si](O[C@@H](C)[C@H](CC(=O)OC(C)(C)C)NCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C25H45NO3Si/c1-18(2)30(19(3)4,20(5)6)29-21(7)23(16-24(27)28-25(8,9)10)26-17-22-14-12-11-13-15-22/h11-15,18-21,23,26H,16-17H2,1-10H3/t21-,23-/m0/s1
InChIKeyMYAFMVMZSMPMNT-GMAHTHKFSA-N
MW435.73 g/mol
LogP6.46
Rot. Bonds11

About tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate

tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate (PubChem CID 10599023) has the molecular formula C25H45NO3Si and a molecular weight of 435.73 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate
PubChem CID10599023
Molecular FormulaC25H45NO3Si
Molecular Weight435.73 g/mol
Exact Mass435.32
IUPAC Nametert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate
SMILESCC(C)[Si](O[C@@H](C)[C@H](CC(=O)OC(C)(C)C)NCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C25H45NO3Si/c1-18(2)30(19(3)4,20(5)6)29-21(7)23(16-24(27)28-25(8,9)10)26-17-22-14-12-11-13-15-22/h11-15,18-21,23,26H,16-17H2,1-10H3/t21-,23-/m0/s1
InChIKeyMYAFMVMZSMPMNT-GMAHTHKFSA-N
XLogP6.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.73
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate
CID 101235687
tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate
CID 175893228
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
tert-butyl 3-(benzylamino)propanoate
CID 10776134
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
methyl 3-(benzylamino)butanoate
CID 13416927
tert-butyl 3-(benzylamino)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 18465678
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate?
The IUPAC name of tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate (CID 10599023) is tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate?
The canonical SMILES for tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate is CC(C)[Si](O[C@@H](C)[C@H](CC(=O)OC(C)(C)C)NCc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate?
The InChIKey is MYAFMVMZSMPMNT-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H45NO3Si/c1-18(2)30(19(3)4,20(5)6)29-21(7)23(16-24(27)28-25(8,9)10)26-17-22-14-12-11-13-15-22/h11-15,18-21,23,26H,16-17H2,1-10H3/t21-,23-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate?
tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate has a molecular weight of 435.73 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(benzylamino)-4-tri(propan-2-yl)silyloxypentanoate is sourced from PubChem (CID 10599023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).