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

C20H20N2O5 — CID 119253854

IUPAC2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid
SMILESCC1Oc2c(cccc2C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)NC1=O
InChIInChI=1S/C20H20N2O5/c1-11-17(23)22-15-6-4-5-14(16(15)27-11)18(24)21-13-9-7-12(8-10-13)20(2,3)19(25)26/h4-11H,1-3H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyUGNQBSAJOWKMNK-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.02
Rot. Bonds4

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

2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid (PubChem CID 119253854) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid
PubChem CID119253854
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid
SMILESCC1Oc2c(cccc2C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)NC1=O
InChIInChI=1S/C20H20N2O5/c1-11-17(23)22-15-6-4-5-14(16(15)27-11)18(24)21-13-9-7-12(8-10-13)20(2,3)19(25)26/h4-11H,1-3H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyUGNQBSAJOWKMNK-UHFFFAOYSA-N
XLogP3.02
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid (CID 119253854) is 2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid is CC1Oc2c(cccc2C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)NC1=O.
What is the InChIKey of 2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is UGNQBSAJOWKMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-11-17(23)22-15-6-4-5-14(16(15)27-11)18(24)21-13-9-7-12(8-10-13)20(2,3)19(25)26/h4-11H,1-3H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid?
2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 368.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 119253854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).