benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate

C18H19FN2O4 — CID 114274759

IUPACbenzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate
SMILESCOc1cc(F)ccc1NC(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C18H19FN2O4/c1-24-16-9-13(19)7-8-15(16)21-18(23)14(20)10-17(22)25-11-12-5-3-2-4-6-12/h2-9,14H,10-11,20H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyZNJKBNQKQRLITD-AWEZNQCLSA-N
MW346.36 g/mol
LogP2.23
Rot. Bonds7

About benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate

benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate (PubChem CID 114274759) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate
PubChem CID114274759
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Namebenzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate
SMILESCOc1cc(F)ccc1NC(=O)[C@@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C18H19FN2O4/c1-24-16-9-13(19)7-8-15(16)21-18(23)14(20)10-17(22)25-11-12-5-3-2-4-6-12/h2-9,14H,10-11,20H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyZNJKBNQKQRLITD-AWEZNQCLSA-N
XLogP2.23
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 54967553
3-(4-fluoro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898275
(2R)-2-amino-N-(4-fluoro-2-methoxyphenyl)-3-methylbutanamide
CID 79013529
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 22691240
benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate
CID 114275002
N-(4-fluoro-2-methoxyphenyl)-3-methyl-2-phenylpentanamide
CID 55593206
2-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)-4,4-dimethylpentanamide
CID 107471938
N-(4-fluoro-2-methoxyphenyl)-2-(2-methoxyphenyl)acetamide
CID 32608110
2-amino-N-(2,4-difluorophenyl)-3-phenylpropanamide
CID 24708745
benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
CID 10016506
N-(4-fluoro-2-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanamide
CID 86926661
3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
CID 62232302

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate (CID 114274759) is benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate is COc1cc(F)ccc1NC(=O)[C@@H](N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate?
The InChIKey is ZNJKBNQKQRLITD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-24-16-9-13(19)7-8-15(16)21-18(23)14(20)10-17(22)25-11-12-5-3-2-4-6-12/h2-9,14H,10-11,20H2,1H3,(H,21,23)/t14-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate?
benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate has a molecular weight of 346.36 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-(4-fluoro-2-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 114274759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).