(2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid

C11H18IN3O2S — CID 67517570

IUPAC(2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1cn(C(C)C)nc1I)C(=O)O
InChIInChI=1S/C11H18IN3O2S/c1-7(2)15-6-9(10(12)14-15)13-8(11(16)17)4-5-18-3/h6-8,13H,4-5H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyMWJIYVIJDHQEID-QMMMGPOBSA-N
MW383.26 g/mol
LogP2.69
Rot. Bonds7

About (2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 67517570) has the molecular formula C11H18IN3O2S and a molecular weight of 383.26 g/mol. Its IUPAC name is (2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid
PubChem CID67517570
Molecular FormulaC11H18IN3O2S
Molecular Weight383.26 g/mol
Exact Mass383.02
IUPAC Name(2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1cn(C(C)C)nc1I)C(=O)O
InChIInChI=1S/C11H18IN3O2S/c1-7(2)15-6-9(10(12)14-15)13-8(11(16)17)4-5-18-3/h6-8,13H,4-5H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyMWJIYVIJDHQEID-QMMMGPOBSA-N
XLogP2.69
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid (CID 67517570) is (2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](Nc1cn(C(C)C)nc1I)C(=O)O.
What is the InChIKey of (2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MWJIYVIJDHQEID-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18IN3O2S/c1-7(2)15-6-9(10(12)14-15)13-8(11(16)17)4-5-18-3/h6-8,13H,4-5H2,1-3H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 383.26 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-iodo-1-propan-2-ylpyrazol-4-yl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67517570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).