(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid

C9H17NO3S — CID 46192125

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)S
InChIInChI=1S/C9H17NO3S/c1-5-6(7(11)14)10-8(12)13-9(2,3)4/h6H,5H2,1-4H3,(H,10,12)(H,11,14)/t6-/m0/s1
InChIKeyVUXIWECKDVXDBG-LURJTMIESA-N
MW219.31 g/mol
LogP1.75
Rot. Bonds3

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid (PubChem CID 46192125) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid
PubChem CID46192125
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)S
InChIInChI=1S/C9H17NO3S/c1-5-6(7(11)14)10-8(12)13-9(2,3)4/h6H,5H2,1-4H3,(H,10,12)(H,11,14)/t6-/m0/s1
InChIKeyVUXIWECKDVXDBG-LURJTMIESA-N
XLogP1.75
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid (CID 46192125) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid is CC[C@H](NC(=O)OC(C)(C)C)C(=O)S.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid?
The InChIKey is VUXIWECKDVXDBG-LURJTMIESA-N. The full InChI is InChI=1S/C9H17NO3S/c1-5-6(7(11)14)10-8(12)13-9(2,3)4/h6H,5H2,1-4H3,(H,10,12)(H,11,14)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid has a molecular weight of 219.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid is sourced from PubChem (CID 46192125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).