(2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H13ClF2N2O3S — CID 83073260

IUPAC(2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1c(F)cc(F)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClF2N2O3S/c1-21-3-2-9(11(18)19)16-12(20)17-10-7(13)4-6(14)5-8(10)15/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20)/t9-/m0/s1
InChIKeyAMBUMENUAKXPBT-VIFPVBQESA-N
MW338.76 g/mol
LogP2.95
Rot. Bonds6

About (2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 83073260) has the molecular formula C12H13ClF2N2O3S and a molecular weight of 338.76 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID83073260
Molecular FormulaC12H13ClF2N2O3S
Molecular Weight338.76 g/mol
Exact Mass338.03
IUPAC Name(2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1c(F)cc(F)cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClF2N2O3S/c1-21-3-2-9(11(18)19)16-12(20)17-10-7(13)4-6(14)5-8(10)15/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20)/t9-/m0/s1
InChIKeyAMBUMENUAKXPBT-VIFPVBQESA-N
XLogP2.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107368633
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 83074350
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107576373
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038
(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107529791
1-(2-chloro-4,6-difluorophenyl)-3-propan-2-ylurea
CID 115871702
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107614553
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid
CID 61196156
2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107605894
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61201521
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 83073260) is (2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Nc1c(F)cc(F)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is AMBUMENUAKXPBT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClF2N2O3S/c1-21-3-2-9(11(18)19)16-12(20)17-10-7(13)4-6(14)5-8(10)15/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 338.76 g/mol, XLogP of 2.95, 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-4,6-difluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 83073260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).