(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H14ClFN2O3S — CID 107529791

IUPAC(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClFN2O3S/c1-20-5-4-9(11(17)18)15-12(19)16-10-6-7(14)2-3-8(10)13/h2-3,6,9H,4-5H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m0/s1
InChIKeyXBLPJXCVWFQRGR-VIFPVBQESA-N
MW320.77 g/mol
LogP2.81
Rot. Bonds6

About (2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 107529791) has the molecular formula C12H14ClFN2O3S and a molecular weight of 320.77 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID107529791
Molecular FormulaC12H14ClFN2O3S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClFN2O3S/c1-20-5-4-9(11(17)18)15-12(19)16-10-6-7(14)2-3-8(10)13/h2-3,6,9H,4-5H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m0/s1
InChIKeyXBLPJXCVWFQRGR-VIFPVBQESA-N
XLogP2.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131
(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910469
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107576373
(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910096
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 107529838
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038
(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82682561
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107368633
2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107605894
(2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 83073260
2-[(2-chloro-5-fluorophenyl)carbamoylamino]pent-4-ynoic acid
CID 107529915
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61201521

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 107529791) is (2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Nc1cc(F)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is XBLPJXCVWFQRGR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClFN2O3S/c1-20-5-4-9(11(17)18)15-12(19)16-10-6-7(14)2-3-8(10)13/h2-3,6,9H,4-5H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 320.77 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 107529791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).