(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C13H16ClFN2O3S — CID 62531397

IUPAC(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClFN2O3S/c1-21-5-4-11(12(18)19)17-13(20)16-7-8-2-3-10(15)9(14)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyHLQHVESPWWXNBB-NSHDSACASA-N
MW334.80 g/mol
LogP2.48
Rot. Bonds7

About (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 62531397) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID62531397
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClFN2O3S/c1-21-5-4-11(12(18)19)17-13(20)16-7-8-2-3-10(15)9(14)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyHLQHVESPWWXNBB-NSHDSACASA-N
XLogP2.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 62531397) is (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is HLQHVESPWWXNBB-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-21-5-4-11(12(18)19)17-13(20)16-7-8-2-3-10(15)9(14)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 334.80 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 62531397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).