3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid

C14H16N2O5 — CID 39067795

IUPAC3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
SMILESCc1ccc2c(c1)OC(=O)CN2CC(=O)NCCC(=O)O
InChIInChI=1S/C14H16N2O5/c1-9-2-3-10-11(6-9)21-14(20)8-16(10)7-12(17)15-5-4-13(18)19/h2-3,6H,4-5,7-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyJFLGEMOFWBOOGZ-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.31
Rot. Bonds5

About 3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid

3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid (PubChem CID 39067795) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
PubChem CID39067795
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
SMILESCc1ccc2c(c1)OC(=O)CN2CC(=O)NCCC(=O)O
InChIInChI=1S/C14H16N2O5/c1-9-2-3-10-11(6-9)21-14(20)8-16(10)7-12(17)15-5-4-13(18)19/h2-3,6H,4-5,7-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyJFLGEMOFWBOOGZ-UHFFFAOYSA-N
XLogP0.31
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid with MolForge

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Related Compounds

N-(3-butoxypropyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39067719
N-(4-acetamidophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060264
2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39060055
N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060219
ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059882
N-(2-hydroxyethyl)-N-methyl-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069239
7-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39069249
N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060014
2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 39067993
N,N-bis(2-methoxyethyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069187
N-(3-hydroxypropyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061019
N-benzhydryl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39067096

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid (CID 39067795) is 3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid is Cc1ccc2c(c1)OC(=O)CN2CC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid?
The InChIKey is JFLGEMOFWBOOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9-2-3-10-11(6-9)21-14(20)8-16(10)7-12(17)15-5-4-13(18)19/h2-3,6H,4-5,7-8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid?
3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 39067795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).