[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate

C17H27IN2O4Si — CID 175062223

IUPAC[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate
SMILESC[C@H](OC(N)=O)C(=O)Nc1ccc(CO[Si](C)(C)C(C)(C)C)c(I)c1
InChIInChI=1S/C17H27IN2O4Si/c1-11(24-16(19)22)15(21)20-13-8-7-12(14(18)9-13)10-23-25(5,6)17(2,3)4/h7-9,11H,10H2,1-6H3,(H2,19,22)(H,20,21)/t11-/m0/s1
InChIKeyMOQOTCPQBCOGQS-NSHDSACASA-N
MW478.40 g/mol
LogP4.24
Rot. Bonds6

About [(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate

[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate (PubChem CID 175062223) has the molecular formula C17H27IN2O4Si and a molecular weight of 478.40 g/mol. Its IUPAC name is [(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate
PubChem CID175062223
Molecular FormulaC17H27IN2O4Si
Molecular Weight478.40 g/mol
Exact Mass478.08
IUPAC Name[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate
SMILESC[C@H](OC(N)=O)C(=O)Nc1ccc(CO[Si](C)(C)C(C)(C)C)c(I)c1
InChIInChI=1S/C17H27IN2O4Si/c1-11(24-16(19)22)15(21)20-13-8-7-12(14(18)9-13)10-23-25(5,6)17(2,3)4/h7-9,11H,10H2,1-6H3,(H2,19,22)(H,20,21)/t11-/m0/s1
InChIKeyMOQOTCPQBCOGQS-NSHDSACASA-N
XLogP4.24
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-iodo-4-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114897853
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782484
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415136
[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 1342583
3-amino-N-(4-ethyl-3-methylphenyl)-2-methyl-3-sulfanylidenepropanamide
CID 114250349
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955391
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954499
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734523
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734525
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782489
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylaniline
CID 155655100
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782483

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate (CID 175062223) is [(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate is C[C@H](OC(N)=O)C(=O)Nc1ccc(CO[Si](C)(C)C(C)(C)C)c(I)c1.
What is the InChIKey of [(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate?
The InChIKey is MOQOTCPQBCOGQS-NSHDSACASA-N. The full InChI is InChI=1S/C17H27IN2O4Si/c1-11(24-16(19)22)15(21)20-13-8-7-12(14(18)9-13)10-23-25(5,6)17(2,3)4/h7-9,11H,10H2,1-6H3,(H2,19,22)(H,20,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate?
[(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate has a molecular weight of 478.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoanilino]-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175062223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).