(2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid

C23H27FN2O6 — CID 162525139

IUPAC(2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid
SMILESCCCOC[C@@H](C(=O)O)N(C)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN2O6/c1-3-12-31-15-20(22(28)29)26(2)23(30)32-14-17-6-10-19(11-7-17)25-21(27)13-16-4-8-18(24)9-5-16/h4-11,20H,3,12-15H2,1-2H3,(H,25,27)(H,28,29)/t20-/m0/s1
InChIKeyQSXKQVIRSVYCJL-FQEVSTJZSA-N
MW446.48 g/mol
LogP3.46
Rot. Bonds11

About (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid

(2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid (PubChem CID 162525139) has the molecular formula C23H27FN2O6 and a molecular weight of 446.48 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid
PubChem CID162525139
Molecular FormulaC23H27FN2O6
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC Name(2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid
SMILESCCCOC[C@@H](C(=O)O)N(C)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN2O6/c1-3-12-31-15-20(22(28)29)26(2)23(30)32-14-17-6-10-19(11-7-17)25-21(27)13-16-4-8-18(24)9-5-16/h4-11,20H,3,12-15H2,1-2H3,(H,25,27)(H,28,29)/t20-/m0/s1
InChIKeyQSXKQVIRSVYCJL-FQEVSTJZSA-N
XLogP3.46
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate
CID 162525142
(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid
CID 176911651
(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenoxy]carbonyl-methylamino]-3-hydroxypropanoic acid
CID 174352968
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
N-[4-(2-aminoethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 28754531
[4-(4-methylpentanoylamino)phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 143795462
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
N-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 849192
N-(4-fluorophenyl)-2-(4-methylphenyl)acetamide
CID 889367
N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
4-[[2-(4-fluorophenyl)acetyl]amino]-N,N-dimethylbenzamide
CID 8698667
N-[4-(1-aminoethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 16790462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid?
The IUPAC name of (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid (CID 162525139) is (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid is CCCOC[C@@H](C(=O)O)N(C)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid?
The InChIKey is QSXKQVIRSVYCJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27FN2O6/c1-3-12-31-15-20(22(28)29)26(2)23(30)32-14-17-6-10-19(11-7-17)25-21(27)13-16-4-8-18(24)9-5-16/h4-11,20H,3,12-15H2,1-2H3,(H,25,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid?
(2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid has a molecular weight of 446.48 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoic acid is sourced from PubChem (CID 162525139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).