4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid

C19H24N2O5 — CID 125149910

IUPAC4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1Oc2ccccc2N(CCC(=O)NC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C19H24N2O5/c1-12-18(23)21(15-4-2-3-5-16(15)26-12)11-10-17(22)20-14-8-6-13(7-9-14)19(24)25/h2-5,12-14H,6-11H2,1H3,(H,20,22)(H,24,25)/t12-,13?,14?/m0/s1
InChIKeyXSVUHCPGAJKDSG-HSBZDZAISA-N
MW360.41 g/mol
LogP1.95
Rot. Bonds5

About 4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid

4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 125149910) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID125149910
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1Oc2ccccc2N(CCC(=O)NC2CCC(C(=O)O)CC2)C1=O
InChIInChI=1S/C19H24N2O5/c1-12-18(23)21(15-4-2-3-5-16(15)26-12)11-10-17(22)20-14-8-6-13(7-9-14)19(24)25/h2-5,12-14H,6-11H2,1H3,(H,20,22)(H,24,25)/t12-,13?,14?/m0/s1
InChIKeyXSVUHCPGAJKDSG-HSBZDZAISA-N
XLogP1.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46533170
3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide
CID 95596856
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-oxopiperidin-3-yl)propanamide
CID 71935640
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 110830582
N-(1-amino-2-methylpropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119523843
3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 40896337
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119388433
(2R)-3-methyl-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944204
(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944206
1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 56809721
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 17440991

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid (CID 125149910) is 4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid is C[C@@H]1Oc2ccccc2N(CCC(=O)NC2CCC(C(=O)O)CC2)C1=O.
What is the InChIKey of 4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is XSVUHCPGAJKDSG-HSBZDZAISA-N. The full InChI is InChI=1S/C19H24N2O5/c1-12-18(23)21(15-4-2-3-5-16(15)26-12)11-10-17(22)20-14-8-6-13(7-9-14)19(24)25/h2-5,12-14H,6-11H2,1H3,(H,20,22)(H,24,25)/t12-,13?,14?/m0/s1.
What are the key properties of 4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid?
4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 125149910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).