(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C13H17FN2O3S — CID 664357

IUPAC(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCc1ccccc1F)C(=O)O
InChIInChI=1S/C13H17FN2O3S/c1-20-7-6-11(12(17)18)16-13(19)15-8-9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeySBEHVURDIZQOPO-NSHDSACASA-N
MW300.35 g/mol
LogP1.83
Rot. Bonds7

About (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 664357) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID664357
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCc1ccccc1F)C(=O)O
InChIInChI=1S/C13H17FN2O3S/c1-20-7-6-11(12(17)18)16-13(19)15-8-9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeySBEHVURDIZQOPO-NSHDSACASA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 664357) is (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)NCc1ccccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is SBEHVURDIZQOPO-NSHDSACASA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-20-7-6-11(12(17)18)16-13(19)15-8-9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 300.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 664357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).