(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate

C12H13ClFN2O3S- — CID 2011914

IUPAC(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)[O-]
InChIInChI=1S/C12H14ClFN2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)/p-1/t10-/m0/s1
InChIKeyHETIVEINKLURSJ-JTQLQIEISA-M
MW319.77 g/mol
LogP1.47
Rot. Bonds6

About (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate

(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 2011914) has the molecular formula C12H13ClFN2O3S- and a molecular weight of 319.77 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID2011914
Molecular FormulaC12H13ClFN2O3S-
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)[O-]
InChIInChI=1S/C12H14ClFN2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)/p-1/t10-/m0/s1
InChIKeyHETIVEINKLURSJ-JTQLQIEISA-M
XLogP1.47
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 3943573
2-{[(3-Chlorophenyl)carbamoyl]amino}acetic acid
CID 303775
Dimethyl 3-[(4-chloroanilino)carbonyl]-1,3-thiazolane-2,4-dicarboxylate
CID 3796378
(S)-2-(3-(3-chloro-4-fluorophenyl)ureido)-4-methylpentanoic acid
CID 946844
N-[(3-chloro-4-fluorophenyl)carbamoyl]leucine
CID 4045095
(2R)-2-acetamido-3-[(3-chlorophenyl)carbamoylsulfanyl]propanoic acid
CID 53317745
Methyl 2-[(4-fluorophenyl)carbamoylamino]-3-(methylsulfanylmethylsulfanyl)propanoate
CID 296590
N-[(3-chlorophenyl)carbamoyl]-L-valine
CID 942805
3-Carbethoxy-4-(4-chloro-2-fluorophenylaminocarbonyl)thiomorpholine
CID 23343397
(2R)-2-(3-chloro-5-fluoroanilino)-4-[iodo(dimethyl)-lambda4-sulfanyl]butanoic acid
CID 141485997
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]propanoic acid
CID 939102
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 2011914) is (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)[O-].
What is the InChIKey of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is HETIVEINKLURSJ-JTQLQIEISA-M. The full InChI is InChI=1S/C12H14ClFN2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 319.77 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2011914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).