(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H13Cl2FN2O3S — CID 107576373

IUPAC(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1cc(Cl)c(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13Cl2FN2O3S/c1-21-3-2-9(11(18)19)17-12(20)16-6-4-7(13)10(15)8(14)5-6/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20)/t9-/m0/s1
InChIKeyHUIPFYRFQRFNQY-VIFPVBQESA-N
MW355.22 g/mol
LogP3.46
Rot. Bonds6

About (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 107576373) has the molecular formula C12H13Cl2FN2O3S and a molecular weight of 355.22 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID107576373
Molecular FormulaC12H13Cl2FN2O3S
Molecular Weight355.22 g/mol
Exact Mass354.00
IUPAC Name(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1cc(Cl)c(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13Cl2FN2O3S/c1-21-3-2-9(11(18)19)17-12(20)16-6-4-7(13)10(15)8(14)5-6/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20)/t9-/m0/s1
InChIKeyHUIPFYRFQRFNQY-VIFPVBQESA-N
XLogP3.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107368633
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038
2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107576465
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829586
(2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 83073260
(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107529791
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107605894
(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910469
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61203719
(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909796

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 107576373) is (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Nc1cc(Cl)c(F)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is HUIPFYRFQRFNQY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13Cl2FN2O3S/c1-21-3-2-9(11(18)19)17-12(20)16-6-4-7(13)10(15)8(14)5-6/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 355.22 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 107576373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).