ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate

C18H23NO4S — CID 56839486

IUPACethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate
SMILESCCOC(=O)[C@H](N[S@](=O)C(C)(C)C)c1c(O)ccc2ccccc12
InChIInChI=1S/C18H23NO4S/c1-5-23-17(21)16(19-24(22)18(2,3)4)15-13-9-7-6-8-12(13)10-11-14(15)20/h6-11,16,19-20H,5H2,1-4H3/t16-,24-/m1/s1
InChIKeyVXMDDNQDXGSDBR-VOIUYBSRSA-N
MW349.45 g/mol
LogP3.20
Rot. Bonds5

About ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate

ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate (PubChem CID 56839486) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate
PubChem CID56839486
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Nameethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate
SMILESCCOC(=O)[C@H](N[S@](=O)C(C)(C)C)c1c(O)ccc2ccccc12
InChIInChI=1S/C18H23NO4S/c1-5-23-17(21)16(19-24(22)18(2,3)4)15-13-9-7-6-8-12(13)10-11-14(15)20/h6-11,16,19-20H,5H2,1-4H3/t16-,24-/m1/s1
InChIKeyVXMDDNQDXGSDBR-VOIUYBSRSA-N
XLogP3.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-methylphenyl)acetate
CID 134940254
ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate
CID 101496891
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate
CID 171243772
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2,3,4-trimethoxyphenyl)acetate
CID 56839274
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
CID 10756445
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate
CID 16756032
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(3-nitrophenyl)acetate
CID 102471394
ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate
CID 102234773
1-[(1S)-1-aminopropyl]naphthalen-2-ol
CID 93030603
ethyl (2S)-2-[[(R)-tert-butylsulfinyl]amino]propanoate
CID 10751477
ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate
CID 102507934

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate?
The IUPAC name of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate (CID 56839486) is ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate.
What is the SMILES notation for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate?
The canonical SMILES for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate is CCOC(=O)[C@H](N[S@](=O)C(C)(C)C)c1c(O)ccc2ccccc12.
What is the InChIKey of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate?
The InChIKey is VXMDDNQDXGSDBR-VOIUYBSRSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-5-23-17(21)16(19-24(22)18(2,3)4)15-13-9-7-6-8-12(13)10-11-14(15)20/h6-11,16,19-20H,5H2,1-4H3/t16-,24-/m1/s1.
What are the key properties of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate?
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate has a molecular weight of 349.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2-hydroxynaphthalen-1-yl)acetate is sourced from PubChem (CID 56839486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).