2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid

C20H20N2O5 — CID 119233437

IUPAC2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid
SMILESCC1Oc2c(cccc2C(=O)NCC(Cc2ccccc2)C(=O)O)NC1=O
InChIInChI=1S/C20H20N2O5/c1-12-18(23)22-16-9-5-8-15(17(16)27-12)19(24)21-11-14(20(25)26)10-13-6-3-2-4-7-13/h2-9,12,14H,10-11H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyXGPHBZDSLADMCJ-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.08
Rot. Bonds6

About 2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid

2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid (PubChem CID 119233437) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid
PubChem CID119233437
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid
SMILESCC1Oc2c(cccc2C(=O)NCC(Cc2ccccc2)C(=O)O)NC1=O
InChIInChI=1S/C20H20N2O5/c1-12-18(23)22-16-9-5-8-15(17(16)27-12)19(24)21-11-14(20(25)26)10-13-6-3-2-4-7-13/h2-9,12,14H,10-11H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyXGPHBZDSLADMCJ-UHFFFAOYSA-N
XLogP2.08
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid (CID 119233437) is 2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid is CC1Oc2c(cccc2C(=O)NCC(Cc2ccccc2)C(=O)O)NC1=O.
What is the InChIKey of 2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid?
The InChIKey is XGPHBZDSLADMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-12-18(23)22-16-9-5-8-15(17(16)27-12)19(24)21-11-14(20(25)26)10-13-6-3-2-4-7-13/h2-9,12,14H,10-11H2,1H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid?
2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid has a molecular weight of 368.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119233437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).