(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid

C23H17Cl2FN2O3S — CID 12042605

IUPAC(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=S)c2ccccc2F)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H17Cl2FN2O3S/c24-16-5-3-6-17(25)20(16)21(29)27-14-10-8-13(9-11-14)12-19(23(30)31)28-22(32)15-4-1-2-7-18(15)26/h1-11,19H,12H2,(H,27,29)(H,28,32)(H,30,31)/t19-/m0/s1
InChIKeyAJUHUHJLYMUVLK-IBGZPJMESA-N
MW491.37 g/mol
LogP5.35
Rot. Bonds7

About (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid (PubChem CID 12042605) has the molecular formula C23H17Cl2FN2O3S and a molecular weight of 491.37 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
PubChem CID12042605
Molecular FormulaC23H17Cl2FN2O3S
Molecular Weight491.37 g/mol
Exact Mass490.03
IUPAC Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=S)c2ccccc2F)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H17Cl2FN2O3S/c24-16-5-3-6-17(25)20(16)21(29)27-14-10-8-13(9-11-14)12-19(23(30)31)28-22(32)15-4-1-2-7-18(15)26/h1-11,19H,12H2,(H,27,29)(H,28,32)(H,30,31)/t19-/m0/s1
InChIKeyAJUHUHJLYMUVLK-IBGZPJMESA-N
XLogP5.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid
CID 12042599
3-(4-aminophenyl)-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
CID 142012676
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid
CID 68800651
4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid
CID 139966656
cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59920213
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbothioyl]amino]propanoic acid
CID 12042622
N-[4-(aminomethyl)phenyl]-2-chloro-6-fluorobenzamide
CID 28754405
2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69376512

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid (CID 12042605) is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=S)c2ccccc2F)C(=O)O)cc1)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid?
The InChIKey is AJUHUHJLYMUVLK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H17Cl2FN2O3S/c24-16-5-3-6-17(25)20(16)21(29)27-14-10-8-13(9-11-14)12-19(23(30)31)28-22(32)15-4-1-2-7-18(15)26/h1-11,19H,12H2,(H,27,29)(H,28,32)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid?
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid has a molecular weight of 491.37 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid is sourced from PubChem (CID 12042605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).