(3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate

C18H16ClF2NO4 — CID 97005348

IUPAC(3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](NC(=O)c1cc(Cl)ccc1F)C(=O)OCc1cccc(F)c1
InChIInChI=1S/C18H16ClF2NO4/c1-10(23)16(18(25)26-9-11-3-2-4-13(20)7-11)22-17(24)14-8-12(19)5-6-15(14)21/h2-8,10,16,23H,9H2,1H3,(H,22,24)/t10-,16-/m1/s1
InChIKeyXORSHPPSZMNGSR-QLJPJBMISA-N
MW383.78 g/mol
LogP2.84
Rot. Bonds6

About (3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate

(3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate (PubChem CID 97005348) has the molecular formula C18H16ClF2NO4 and a molecular weight of 383.78 g/mol. Its IUPAC name is (3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate
PubChem CID97005348
Molecular FormulaC18H16ClF2NO4
Molecular Weight383.78 g/mol
Exact Mass383.07
IUPAC Name(3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](NC(=O)c1cc(Cl)ccc1F)C(=O)OCc1cccc(F)c1
InChIInChI=1S/C18H16ClF2NO4/c1-10(23)16(18(25)26-9-11-3-2-4-13(20)7-11)22-17(24)14-8-12(19)5-6-15(14)21/h2-8,10,16,23H,9H2,1H3,(H,22,24)/t10-,16-/m1/s1
InChIKeyXORSHPPSZMNGSR-QLJPJBMISA-N
XLogP2.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.78
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-fluorophenyl)methyl 5-chloro-2-hydroxybenzoate
CID 1252914
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate
CID 118515350
N-[(2R)-1-aminopropan-2-yl]-5-chloro-2-fluorobenzamide
CID 104873078
(3-chlorophenyl)methyl 2-amino-3-hydroxybutanoate
CID 65127127
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491263
(3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 55308647
5-chloro-N-[1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 60674500
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
5-chloro-2-fluoro-N-(4-methylpentan-2-yl)benzamide
CID 61146087
(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-(3-fluorophenyl)propanoic acid
CID 156884176
2-fluoro-N-[1-[(3-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46447828

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate?
The IUPAC name of (3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate (CID 97005348) is (3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate.
What is the SMILES notation for (3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate?
The canonical SMILES for (3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate is C[C@@H](O)[C@@H](NC(=O)c1cc(Cl)ccc1F)C(=O)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate?
The InChIKey is XORSHPPSZMNGSR-QLJPJBMISA-N. The full InChI is InChI=1S/C18H16ClF2NO4/c1-10(23)16(18(25)26-9-11-3-2-4-13(20)7-11)22-17(24)14-8-12(19)5-6-15(14)21/h2-8,10,16,23H,9H2,1H3,(H,22,24)/t10-,16-/m1/s1.
What are the key properties of (3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate?
(3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate has a molecular weight of 383.78 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate is sourced from PubChem (CID 97005348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).