ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate

C19H31NO4S — CID 102517360

IUPACethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate
SMILESCCOC(=O)C(NS(=O)CCCCOCc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H31NO4S/c1-5-24-18(21)17(19(2,3)4)20-25(22)14-10-9-13-23-15-16-11-7-6-8-12-16/h6-8,11-12,17,20H,5,9-10,13-15H2,1-4H3
InChIKeyJDRFVUQMZYFGCX-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.21
Rot. Bonds11

About ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate

ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate (PubChem CID 102517360) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate
PubChem CID102517360
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Nameethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate
SMILESCCOC(=O)C(NS(=O)CCCCOCc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H31NO4S/c1-5-24-18(21)17(19(2,3)4)20-25(22)14-10-9-13-23-15-16-11-7-6-8-12-16/h6-8,11-12,17,20H,5,9-10,13-15H2,1-4H3
InChIKeyJDRFVUQMZYFGCX-UHFFFAOYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate
CID 102130542
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
(2R)-2-amino-3,3-dimethyl-N-(3-phenylmethoxypropyl)butanamide
CID 103929639
acetic acid;butoxymethylbenzene
CID 139463153
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
CID 101384316
2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate
CID 91455636
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
CID 10756445
2-amino-2-methyl-N-(4-phenylmethoxybutyl)propanamide
CID 119311846
dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate
CID 170432857
butyl N-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]carbamate
CID 156757449

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate (CID 102517360) is ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate is CCOC(=O)C(NS(=O)CCCCOCc1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate?
The InChIKey is JDRFVUQMZYFGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-5-24-18(21)17(19(2,3)4)20-25(22)14-10-9-13-23-15-16-11-7-6-8-12-16/h6-8,11-12,17,20H,5,9-10,13-15H2,1-4H3.
What are the key properties of ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate?
ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate has a molecular weight of 369.53 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate is sourced from PubChem (CID 102517360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).