(2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid

C10H19NO3S — CID 125475640

IUPAC(2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid
SMILESC=C(C)C[C@@H](N[S@@](=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-7(2)6-8(9(12)13)11-15(14)10(3,4)5/h8,11H,1,6H2,2-5H3,(H,12,13)/t8-,15+/m1/s1
InChIKeyWSOAQNQQAUJXJK-GLEZIHRCSA-N
MW233.33 g/mol
LogP1.46
Rot. Bonds5

About (2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid

(2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid (PubChem CID 125475640) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is (2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid
PubChem CID125475640
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name(2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid
SMILESC=C(C)C[C@@H](N[S@@](=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-7(2)6-8(9(12)13)11-15(14)10(3,4)5/h8,11H,1,6H2,2-5H3,(H,12,13)/t8-,15+/m1/s1
InChIKeyWSOAQNQQAUJXJK-GLEZIHRCSA-N
XLogP1.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid?
The IUPAC name of (2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid (CID 125475640) is (2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid.
What is the SMILES notation for (2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid?
The canonical SMILES for (2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid is C=C(C)C[C@@H](N[S@@](=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid?
The InChIKey is WSOAQNQQAUJXJK-GLEZIHRCSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-7(2)6-8(9(12)13)11-15(14)10(3,4)5/h8,11H,1,6H2,2-5H3,(H,12,13)/t8-,15+/m1/s1.
What are the key properties of (2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid?
(2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(S)-tert-butylsulfinyl]amino]-4-methylpent-4-enoic acid is sourced from PubChem (CID 125475640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).