[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C22H24N2O6 — CID 9383307

IUPAC[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCOc1ccccc1CNC(=O)[C@@H](C)OC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C22H24N2O6/c1-15(22(27)23-13-16-7-3-5-9-18(16)28-2)30-21(26)11-12-24-17-8-4-6-10-19(17)29-14-20(24)25/h3-10,15H,11-14H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyRFXZJUFXTSGVPN-OAHLLOKOSA-N
MW412.44 g/mol
LogP2.06
Rot. Bonds8

About [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 9383307) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID9383307
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCOc1ccccc1CNC(=O)[C@@H](C)OC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C22H24N2O6/c1-15(22(27)23-13-16-7-3-5-9-18(16)28-2)30-21(26)11-12-24-17-8-4-6-10-19(17)29-14-20(24)25/h3-10,15H,11-14H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyRFXZJUFXTSGVPN-OAHLLOKOSA-N
XLogP2.06
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 9383307) is [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is COc1ccccc1CNC(=O)[C@@H](C)OC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is RFXZJUFXTSGVPN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-15(22(27)23-13-16-7-3-5-9-18(16)28-2)30-21(26)11-12-24-17-8-4-6-10-19(17)29-14-20(24)25/h3-10,15H,11-14H2,1-2H3,(H,23,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 412.44 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 9383307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).