(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid

C21H23FN2O5 — CID 176911651

IUPAC(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid
SMILESCC[C@H](C(=O)O)N(C)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN2O5/c1-3-18(20(26)27)24(2)21(28)29-13-15-6-10-17(11-7-15)23-19(25)12-14-4-8-16(22)9-5-14/h4-11,18H,3,12-13H2,1-2H3,(H,23,25)(H,26,27)/t18-/m1/s1
InChIKeyMPDSWBUZDSWADR-GOSISDBHSA-N
MW402.42 g/mol
LogP3.44
Rot. Bonds8

About (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid

(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid (PubChem CID 176911651) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid
PubChem CID176911651
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid
SMILESCC[C@H](C(=O)O)N(C)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN2O5/c1-3-18(20(26)27)24(2)21(28)29-13-15-6-10-17(11-7-15)23-19(25)12-14-4-8-16(22)9-5-14/h4-11,18H,3,12-13H2,1-2H3,(H,23,25)(H,26,27)/t18-/m1/s1
InChIKeyMPDSWBUZDSWADR-GOSISDBHSA-N
XLogP3.44
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid
CID 162525139
(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid
CID 174352968
cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate
CID 162525142
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 849192
N-[4-(2-aminoethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 28754531
N-(4-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 889367
N-[4-(1-aminoethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 16790462
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 2289388
4-[[2-(4-fluorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 8698667
N-[4-[2-(dimethylamino)ethylamino]phenyl]-2-(4-fluorophenyl)acetamide
CID 112981313
[4-(4-methylpentanoylamino)phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 143795462

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid?
The IUPAC name of (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid (CID 176911651) is (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid?
The canonical SMILES for (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid is CC[C@H](C(=O)O)N(C)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid?
The InChIKey is MPDSWBUZDSWADR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-3-18(20(26)27)24(2)21(28)29-13-15-6-10-17(11-7-15)23-19(25)12-14-4-8-16(22)9-5-14/h4-11,18H,3,12-13H2,1-2H3,(H,23,25)(H,26,27)/t18-/m1/s1.
What are the key properties of (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid?
(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid has a molecular weight of 402.42 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid is sourced from PubChem (CID 176911651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).