ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate

C19H19BrFNO4 — CID 71073975

IUPACethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C19H19BrFNO4/c1-2-26-19(25)17(23)16(10-12-6-4-3-5-7-12)22-18(24)13-8-9-15(21)14(20)11-13/h3-9,11,16-17,23H,2,10H2,1H3,(H,22,24)/t16-,17-/m1/s1
InChIKeyKVKCZTZRCGENPI-IAGOWNOFSA-N
MW424.27 g/mol
LogP2.85
Rot. Bonds7

About ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate

ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate (PubChem CID 71073975) has the molecular formula C19H19BrFNO4 and a molecular weight of 424.27 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate
PubChem CID71073975
Molecular FormulaC19H19BrFNO4
Molecular Weight424.27 g/mol
Exact Mass423.05
IUPAC Nameethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C19H19BrFNO4/c1-2-26-19(25)17(23)16(10-12-6-4-3-5-7-12)22-18(24)13-8-9-15(21)14(20)11-13/h3-9,11,16-17,23H,2,10H2,1H3,(H,22,24)/t16-,17-/m1/s1
InChIKeyKVKCZTZRCGENPI-IAGOWNOFSA-N
XLogP2.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3R)-2-hydroxy-3-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]amino]-4-phenylbutanoate
CID 71073723
2-[5-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-2-fluorophenyl]benzoic acid
CID 71073713
N-(2-amino-2-phenylethyl)-3-bromo-4-fluorobenzamide
CID 103806531
methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 103706697
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
4-fluoro-3-methyl-N-(1-phenylpropan-2-yl)benzamide
CID 63213334
2-[(3-bromo-4-fluorobenzoyl)amino]-2-phenylacetic acid
CID 103790488
ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate
CID 62915178
N-(1-amino-4-methylpentan-2-yl)-3-bromo-4-fluorobenzamide
CID 103807055
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
N-(1-aminohexan-2-yl)-3-bromo-4-fluorobenzamide;hydrochloride
CID 119668140

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate?
The IUPAC name of ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate (CID 71073975) is ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate is CCOC(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate?
The InChIKey is KVKCZTZRCGENPI-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H19BrFNO4/c1-2-26-19(25)17(23)16(10-12-6-4-3-5-7-12)22-18(24)13-8-9-15(21)14(20)11-13/h3-9,11,16-17,23H,2,10H2,1H3,(H,22,24)/t16-,17-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate?
ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate has a molecular weight of 424.27 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 71073975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).