(2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

C18H16Cl2FNO3 — CID 8927547

IUPAC(2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2FNO3/c1-10(2)16(22-17(23)12-5-3-4-6-14(12)21)18(24)25-15-9-11(19)7-8-13(15)20/h3-10,16H,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyKWMUOQNQXCNGLF-INIZCTEOSA-N
MW384.23 g/mol
LogP4.49
Rot. Bonds5

About (2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

(2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 8927547) has the molecular formula C18H16Cl2FNO3 and a molecular weight of 384.23 g/mol. Its IUPAC name is (2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID8927547
Molecular FormulaC18H16Cl2FNO3
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Name(2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2FNO3/c1-10(2)16(22-17(23)12-5-3-4-6-14(12)21)18(24)25-15-9-11(19)7-8-13(15)20/h3-10,16H,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyKWMUOQNQXCNGLF-INIZCTEOSA-N
XLogP4.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate
CID 43408111
N-[(2S)-1-(5-chloro-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 8928056
N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 8927833
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567588
2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 18230809
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491263
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 43046863
N-[1-[2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 5202521
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567377
methyl 2-[(2-fluorobenzoyl)amino]-3-methylpentanoate
CID 60645470
2-fluoro-N-[3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]benzamide
CID 51151730
2-chloro-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9210229

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (CID 8927547) is (2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of (2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is KWMUOQNQXCNGLF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16Cl2FNO3/c1-10(2)16(22-17(23)12-5-3-4-6-14(12)21)18(24)25-15-9-11(19)7-8-13(15)20/h3-10,16H,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
(2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 384.23 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8927547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).