2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid

C29H27ClFN3O5 — CID 90428473

IUPAC2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid
SMILESCc1noc(-c2ccc(CNC(Cc3ccccc3F)C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C29H27ClFN3O5/c1-17-26(33-29(37)38-18(2)22-8-4-5-9-23(22)30)27(39-34-17)20-13-11-19(12-14-20)16-32-25(28(35)36)15-21-7-3-6-10-24(21)31/h3-14,18,25,32H,15-16H2,1-2H3,(H,33,37)(H,35,36)/t18-,25?/m1/s1
InChIKeyAPWUGTDDKYKOKJ-YDONVPIESA-N
MW552.00 g/mol
LogP6.54
Rot. Bonds10

About 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid

2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid (PubChem CID 90428473) has the molecular formula C29H27ClFN3O5 and a molecular weight of 552.00 g/mol. Its IUPAC name is 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid
PubChem CID90428473
Molecular FormulaC29H27ClFN3O5
Molecular Weight552.00 g/mol
Exact Mass551.16
IUPAC Name2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid
SMILESCc1noc(-c2ccc(CNC(Cc3ccccc3F)C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C29H27ClFN3O5/c1-17-26(33-29(37)38-18(2)22-8-4-5-9-23(22)30)27(39-34-17)20-13-11-19(12-14-20)16-32-25(28(35)36)15-21-7-3-6-10-24(21)31/h3-14,18,25,32H,15-16H2,1-2H3,(H,33,37)(H,35,36)/t18-,25?/m1/s1
InChIKeyAPWUGTDDKYKOKJ-YDONVPIESA-N
XLogP6.54
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.00
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid with MolForge

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Related Compounds

Bms-986020
CID 49792850
3-(((4-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methyl-5-isoxazolyl)phenyl)methyl)thio)propanoic acid
CID 10367662
2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46213949
AM-966
CID 46240292
2-Chloro-6-fluorobenzyl (3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl)carbamate
CID 2804997
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonylamino)-3-methyl-5-isoxazolyl)benzylsulfanyl)propanoic acid methyl ester
CID 9913405
4-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenylamino)-4-oxobutanoic acid
CID 11167018
(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]carbamate
CID 25138309
(2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204533
2-Chloro-6-fluorobenzyl (3-(2,6-dimethylphenyl)-5-methylisoxazol-4-yl)carbamate
CID 25204604
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-5-yl)benzylthio)propanoic acid
CID 44441080
5-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenyl)pentanoic acid
CID 44441093

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid (CID 90428473) is 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid is Cc1noc(-c2ccc(CNC(Cc3ccccc3F)C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.
What is the InChIKey of 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid?
The InChIKey is APWUGTDDKYKOKJ-YDONVPIESA-N. The full InChI is InChI=1S/C29H27ClFN3O5/c1-17-26(33-29(37)38-18(2)22-8-4-5-9-23(22)30)27(39-34-17)20-13-11-19(12-14-20)16-32-25(28(35)36)15-21-7-3-6-10-24(21)31/h3-14,18,25,32H,15-16H2,1-2H3,(H,33,37)(H,35,36)/t18-,25?/m1/s1.
What are the key properties of 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid?
2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid has a molecular weight of 552.00 g/mol, XLogP of 6.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 90428473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).