3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid

C16H21NO4 — CID 24738901

IUPAC3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid
SMILESCc1cc(C)c2c(c1)N(CCC(=O)O)C(=O)[C@H](C(C)C)O2
InChIInChI=1S/C16H21NO4/c1-9(2)14-16(20)17(6-5-13(18)19)12-8-10(3)7-11(4)15(12)21-14/h7-9,14H,5-6H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyVLVUDJKEQYDRHC-AWEZNQCLSA-N
MW291.35 g/mol
LogP2.53
Rot. Bonds4

About 3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid

3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 24738901) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid
PubChem CID24738901
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid
SMILESCc1cc(C)c2c(c1)N(CCC(=O)O)C(=O)[C@H](C(C)C)O2
InChIInChI=1S/C16H21NO4/c1-9(2)14-16(20)17(6-5-13(18)19)12-8-10(3)7-11(4)15(12)21-14/h7-9,14H,5-6H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyVLVUDJKEQYDRHC-AWEZNQCLSA-N
XLogP2.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid with MolForge

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Related Compounds

3-[(2R)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid
CID 24738902
3-[(2R)-6,8-dichloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid
CID 58948452
3-(6,8-dimethyl-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738900
3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738101
3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 143516014
methyl 3-(2,6,8-trimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 69262978
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
(2R)-4-(4-methoxybutyl)-7-methyl-3-oxo-2-propan-2-yl-1,4-benzoxazine-6-carboxylic acid
CID 67546578
8-bromo-4,6-dimethyl-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82234091
2-(8-methyl-2-propan-2-yl-3-sulfanylidene-1,4-benzoxazin-4-yl)acetic acid
CID 14234703
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid
CID 82142593

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid?
The IUPAC name of 3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid (CID 24738901) is 3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid is Cc1cc(C)c2c(c1)N(CCC(=O)O)C(=O)[C@H](C(C)C)O2.
What is the InChIKey of 3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid?
The InChIKey is VLVUDJKEQYDRHC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-9(2)14-16(20)17(6-5-13(18)19)12-8-10(3)7-11(4)15(12)21-14/h7-9,14H,5-6H2,1-4H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid?
3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-6,8-dimethyl-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 24738901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).