[[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate

C18H25NO4S — CID 90915643

IUPAC[[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate
SMILESC=C1c2ccccc2CO[C@@H]1[C@H](CC)C(=O)ON[S@](=O)C(C)(C)C
InChIInChI=1S/C18H25NO4S/c1-6-14(17(20)23-19-24(21)18(3,4)5)16-12(2)15-10-8-7-9-13(15)11-22-16/h7-10,14,16,19H,2,6,11H2,1,3-5H3/t14-,16-,24+/m0/s1
InChIKeyBUEQESCHQNYKIQ-FMTLSIPGSA-N
MW351.47 g/mol
LogP3.13
Rot. Bonds5

About [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate

[[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate (PubChem CID 90915643) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate.

Molecular Properties

Compound Name[[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate
PubChem CID90915643
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate
SMILESC=C1c2ccccc2CO[C@@H]1[C@H](CC)C(=O)ON[S@](=O)C(C)(C)C
InChIInChI=1S/C18H25NO4S/c1-6-14(17(20)23-19-24(21)18(3,4)5)16-12(2)15-10-8-7-9-13(15)11-22-16/h7-10,14,16,19H,2,6,11H2,1,3-5H3/t14-,16-,24+/m0/s1
InChIKeyBUEQESCHQNYKIQ-FMTLSIPGSA-N
XLogP3.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate?
The IUPAC name of [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate (CID 90915643) is [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate.
What is the SMILES notation for [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate?
The canonical SMILES for [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate is C=C1c2ccccc2CO[C@@H]1[C@H](CC)C(=O)ON[S@](=O)C(C)(C)C.
What is the InChIKey of [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate?
The InChIKey is BUEQESCHQNYKIQ-FMTLSIPGSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-6-14(17(20)23-19-24(21)18(3,4)5)16-12(2)15-10-8-7-9-13(15)11-22-16/h7-10,14,16,19H,2,6,11H2,1,3-5H3/t14-,16-,24+/m0/s1.
What are the key properties of [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate?
[[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate has a molecular weight of 351.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-4-methylidene-1H-isochromen-3-yl]butanoate is sourced from PubChem (CID 90915643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).