2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid

C23H23ClN2O6 — CID 127044159

IUPAC2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid
SMILESCOC(=O)N(CC(=O)O)[C@@H](C)c1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIInChI=1S/C23H23ClN2O6/c1-14(26(12-21(27)28)23(29)30-3)17-5-4-6-19(11-17)31-13-20-15(2)32-22(25-20)16-7-9-18(24)10-8-16/h4-11,14H,12-13H2,1-3H3,(H,27,28)/t14-/m0/s1
InChIKeyRXAHPSAJLZTHFP-AWEZNQCLSA-N
MW458.90 g/mol
LogP5.10
Rot. Bonds8

About 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid

2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid (PubChem CID 127044159) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid
PubChem CID127044159
Molecular FormulaC23H23ClN2O6
Molecular Weight458.90 g/mol
Exact Mass458.12
IUPAC Name2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid
SMILESCOC(=O)N(CC(=O)O)[C@@H](C)c1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIInChI=1S/C23H23ClN2O6/c1-14(26(12-21(27)28)23(29)30-3)17-5-4-6-19(11-17)31-13-20-15(2)32-22(25-20)16-7-9-18(24)10-8-16/h4-11,14H,12-13H2,1-3H3,(H,27,28)/t14-/m0/s1
InChIKeyRXAHPSAJLZTHFP-AWEZNQCLSA-N
XLogP5.10
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid?
The IUPAC name of 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid (CID 127044159) is 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid is COC(=O)N(CC(=O)O)[C@@H](C)c1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1.
What is the InChIKey of 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid?
The InChIKey is RXAHPSAJLZTHFP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-14(26(12-21(27)28)23(29)30-3)17-5-4-6-19(11-17)31-13-20-15(2)32-22(25-20)16-7-9-18(24)10-8-16/h4-11,14H,12-13H2,1-3H3,(H,27,28)/t14-/m0/s1.
What are the key properties of 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid?
2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid has a molecular weight of 458.90 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid is sourced from PubChem (CID 127044159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).