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

C29H27ClFN3O5 — CID 118677407

IUPAC(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid
SMILESCc1noc(-c2ccc(CN[C@H](Cc3ccccc3F)C(=O)O)cc2)c1NC(=O)OC(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-IXXGTQFESA-N
MW552.00 g/mol
LogP6.54
Rot. Bonds10

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

(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid (PubChem CID 118677407) has the molecular formula C29H27ClFN3O5 and a molecular weight of 552.00 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid
PubChem CID118677407
Molecular FormulaC29H27ClFN3O5
Molecular Weight552.00 g/mol
Exact Mass551.16
IUPAC Name(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid
SMILESCc1noc(-c2ccc(CN[C@H](Cc3ccccc3F)C(=O)O)cc2)c1NC(=O)OC(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-IXXGTQFESA-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid (CID 118677407) is (2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid is Cc1noc(-c2ccc(CN[C@H](Cc3ccccc3F)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of (2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid?
The InChIKey is APWUGTDDKYKOKJ-IXXGTQFESA-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 (2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid?
(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-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 (2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 118677407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).