(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid

C19H19FN2O6 — CID 174352968

IUPAC(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid
SMILESCN(C(=O)Oc1ccc(NC(=O)Cc2ccc(F)cc2)cc1)[C@H](CO)C(=O)O
InChIInChI=1S/C19H19FN2O6/c1-22(16(11-23)18(25)26)19(27)28-15-8-6-14(7-9-15)21-17(24)10-12-2-4-13(20)5-3-12/h2-9,16,23H,10-11H2,1H3,(H,21,24)(H,25,26)/t16-/m1/s1
InChIKeyVPEAKXTWESUSAF-MRXNPFEDSA-N
MW390.37 g/mol
LogP1.88
Rot. Bonds7

About (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid

(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid (PubChem CID 174352968) has the molecular formula C19H19FN2O6 and a molecular weight of 390.37 g/mol. Its IUPAC name is (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid
PubChem CID174352968
Molecular FormulaC19H19FN2O6
Molecular Weight390.37 g/mol
Exact Mass390.12
IUPAC Name(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid
SMILESCN(C(=O)Oc1ccc(NC(=O)Cc2ccc(F)cc2)cc1)[C@H](CO)C(=O)O
InChIInChI=1S/C19H19FN2O6/c1-22(16(11-23)18(25)26)19(27)28-15-8-6-14(7-9-15)21-17(24)10-12-2-4-13(20)5-3-12/h2-9,16,23H,10-11H2,1H3,(H,21,24)(H,25,26)/t16-/m1/s1
InChIKeyVPEAKXTWESUSAF-MRXNPFEDSA-N
XLogP1.88
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid
CID 176911651
(2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid
CID 162525139
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 2289388
N-(4-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 889367
4-[[2-(4-fluorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 8698667
N-[4-[2-(dimethylamino)ethylamino]phenyl]-2-(4-fluorophenyl)acetamide
CID 112981313
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 849192
N-[4-(2-aminoethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 28754531
3-(4-fluorophenoxy)-N-(4-propylphenyl)propanamide
CID 112816800
N-[4-(1-aminoethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 16790462
N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate
CID 162525142

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid (CID 174352968) is (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid is CN(C(=O)Oc1ccc(NC(=O)Cc2ccc(F)cc2)cc1)[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid?
The InChIKey is VPEAKXTWESUSAF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19FN2O6/c1-22(16(11-23)18(25)26)19(27)28-15-8-6-14(7-9-15)21-17(24)10-12-2-4-13(20)5-3-12/h2-9,16,23H,10-11H2,1H3,(H,21,24)(H,25,26)/t16-/m1/s1.
What are the key properties of (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid?
(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid has a molecular weight of 390.37 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 174352968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).