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

C26H28ClN3O5 — CID 90428254

IUPAC2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid
SMILESCc1noc(-c2ccc(CNC(CC3CC3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C26H28ClN3O5/c1-15-23(29-26(33)34-16(2)20-5-3-4-6-21(20)27)24(35-30-15)19-11-9-18(10-12-19)14-28-22(25(31)32)13-17-7-8-17/h3-6,9-12,16-17,22,28H,7-8,13-14H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyFXGHIICVGOZMMB-UHFFFAOYSA-N
MW497.98 g/mol
LogP5.96
Rot. Bonds10

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

2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid (PubChem CID 90428254) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid
PubChem CID90428254
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid
SMILESCc1noc(-c2ccc(CNC(CC3CC3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C26H28ClN3O5/c1-15-23(29-26(33)34-16(2)20-5-3-4-6-21(20)27)24(35-30-15)19-11-9-18(10-12-19)14-28-22(25(31)32)13-17-7-8-17/h3-6,9-12,16-17,22,28H,7-8,13-14H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyFXGHIICVGOZMMB-UHFFFAOYSA-N
XLogP5.96
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-cyclopropyl-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
CID 159063140
(2R)-2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 86290743
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 90428623
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
CID 22279646
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426963
2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426965
3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
CID 90427394
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 90428450

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid?
The IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid (CID 90428254) is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid?
The canonical SMILES for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid is Cc1noc(-c2ccc(CNC(CC3CC3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid?
The InChIKey is FXGHIICVGOZMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c1-15-23(29-26(33)34-16(2)20-5-3-4-6-21(20)27)24(35-30-15)19-11-9-18(10-12-19)14-28-22(25(31)32)13-17-7-8-17/h3-6,9-12,16-17,22,28H,7-8,13-14H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid?
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid has a molecular weight of 497.98 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 90428254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).