tert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C29H51NO5Si — CID 25213214

IUPACtert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCC(C)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H51NO5Si/c1-21(2)30(19-22-16-14-13-15-17-22)23(18-25(31)34-27(3,4)5)26-24(33-29(9,10)35-26)20-32-36(11,12)28(6,7)8/h13-17,21,23-24,26H,18-20H2,1-12H3/t23-,24-,26-/m0/s1
InChIKeyWLRFZHXDOKGOQZ-GNKBHMEESA-N
MW521.82 g/mol
LogP6.54
Rot. Bonds10

About tert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

tert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 25213214) has the molecular formula C29H51NO5Si and a molecular weight of 521.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID25213214
Molecular FormulaC29H51NO5Si
Molecular Weight521.82 g/mol
Exact Mass521.35
IUPAC Nametert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCC(C)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H51NO5Si/c1-21(2)30(19-22-16-14-13-15-17-22)23(18-25(31)34-27(3,4)5)26-24(33-29(9,10)35-26)20-32-36(11,12)28(6,7)8/h13-17,21,23-24,26H,18-20H2,1-12H3/t23-,24-,26-/m0/s1
InChIKeyWLRFZHXDOKGOQZ-GNKBHMEESA-N
XLogP6.54
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.82
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal
CID 11316911
methyl (3R)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11130667
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11427280
methyl (3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11464394
methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11633555
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 12113505
tert-butyl 2-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113506
tert-butyl 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113507
methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14065531
methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 15476753
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25216386
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172507

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of tert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 25213214) is tert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for tert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for tert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is CC(C)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is WLRFZHXDOKGOQZ-GNKBHMEESA-N. The full InChI is InChI=1S/C29H51NO5Si/c1-21(2)30(19-22-16-14-13-15-17-22)23(18-25(31)34-27(3,4)5)26-24(33-29(9,10)35-26)20-32-36(11,12)28(6,7)8/h13-17,21,23-24,26H,18-20H2,1-12H3/t23-,24-,26-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
tert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 521.82 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[benzyl(propan-2-yl)amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 25213214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).