methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate

C17H27NO4S — CID 11427817

IUPACmethyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate
SMILESCOC(=O)C[C@@H](N[S@](=O)C(C)(C)C)[C@H](C)OCc1ccccc1
InChIInChI=1S/C17H27NO4S/c1-13(22-12-14-9-7-6-8-10-14)15(11-16(19)21-5)18-23(20)17(2,3)4/h6-10,13,15,18H,11-12H2,1-5H3/t13-,15+,23+/m0/s1
InChIKeyLZZVGTNSVARAGZ-OWOHRZCZSA-N
MW341.47 g/mol
LogP2.58
Rot. Bonds8

About methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate

methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate (PubChem CID 11427817) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate
PubChem CID11427817
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Namemethyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate
SMILESCOC(=O)C[C@@H](N[S@](=O)C(C)(C)C)[C@H](C)OCc1ccccc1
InChIInChI=1S/C17H27NO4S/c1-13(22-12-14-9-7-6-8-10-14)15(11-16(19)21-5)18-23(20)17(2,3)4/h6-10,13,15,18H,11-12H2,1-5H3/t13-,15+,23+/m0/s1
InChIKeyLZZVGTNSVARAGZ-OWOHRZCZSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-2-methyl-N-[(2S,3S)-2-phenylmethoxypentan-3-yl]propane-2-sulfinamide
CID 11231808
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
(R)-2-methyl-N-[(1S,2S)-1-phenyl-2-phenylmethoxypropyl]propane-2-sulfinamide
CID 11348533
(S)-2-methyl-N-[(1S,2S)-1-phenyl-2-phenylmethoxypropyl]propane-2-sulfinamide
CID 11348534
methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate
CID 101209658
methyl 4-bromo-3-phenylmethoxybutanoate
CID 23256163
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate
CID 102405348
(4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate
CID 101209671
N-[(2S,3S,4R)-4-(methoxymethoxy)-2-phenylmethoxy-6-trimethylsilylhex-5-yn-3-yl]-2-methylpropane-2-sulfinamide
CID 102281928
ethane-1,2-diol;methyl 3-phenyl-3-phenylmethoxypropanoate
CID 174718709

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate?
The IUPAC name of methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate (CID 11427817) is methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate.
What is the SMILES notation for methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate?
The canonical SMILES for methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate is COC(=O)C[C@@H](N[S@](=O)C(C)(C)C)[C@H](C)OCc1ccccc1.
What is the InChIKey of methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate?
The InChIKey is LZZVGTNSVARAGZ-OWOHRZCZSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-13(22-12-14-9-7-6-8-10-14)15(11-16(19)21-5)18-23(20)17(2,3)4/h6-10,13,15,18H,11-12H2,1-5H3/t13-,15+,23+/m0/s1.
What are the key properties of methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate?
methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate has a molecular weight of 341.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate is sourced from PubChem (CID 11427817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).