sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate

C27H23N2NaO5 — CID 53303875

IUPACsodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)[O-])cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.[Na+]
InChIInChI=1S/C27H24N2O5.Na/c1-17-25(28-27(32)33-18(2)20-6-4-3-5-7-20)26(34-29-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(30)31;/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31);/q;+1/p-1/t18-;/m1./s1
InChIKeyBDKDADFSIDCQGB-GMUIIQOCSA-M
MW478.48 g/mol
LogP1.92
Rot. Bonds7

About sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate

sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate (PubChem CID 53303875) has the molecular formula C27H23N2NaO5 and a molecular weight of 478.48 g/mol. Its IUPAC name is sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
PubChem CID53303875
Molecular FormulaC27H23N2NaO5
Molecular Weight478.48 g/mol
Exact Mass478.15
IUPAC Namesodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)[O-])cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.[Na+]
InChIInChI=1S/C27H24N2O5.Na/c1-17-25(28-27(32)33-18(2)20-6-4-3-5-7-20)26(34-29-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(30)31;/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31);/q;+1/p-1/t18-;/m1./s1
InChIKeyBDKDADFSIDCQGB-GMUIIQOCSA-M
XLogP1.92
TPSA104.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate 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
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonylamino)-3-methyl-5-isoxazolyl)benzylsulfanyl)propanoic acid methyl ester
CID 9913405
1-phenylethyl N-(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamate
CID 44454369
trans-(1S,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 152498197
cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155153784
3-[({4-[4-({[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid
CID 40467027
4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]benzoic acid
CID 166628123
3-[({4-[4-({[(1S)-1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid
CID 25834414
N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methoxy-5-phenylbenzamide
CID 134140792

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The IUPAC name of sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate (CID 53303875) is sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate.
What is the SMILES notation for sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The canonical SMILES for sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate is Cc1noc(-c2ccc(-c3ccc(CC(=O)[O-])cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.[Na+].
What is the InChIKey of sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The InChIKey is BDKDADFSIDCQGB-GMUIIQOCSA-M. The full InChI is InChI=1S/C27H24N2O5.Na/c1-17-25(28-27(32)33-18(2)20-6-4-3-5-7-20)26(34-29-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(30)31;/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31);/q;+1/p-1/t18-;/m1./s1.
What are the key properties of sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate has a molecular weight of 478.48 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 53303875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).