propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate

C22H24N2O5 — CID 55440083

IUPACpropan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)c2ccc3c(c2)OCC(=O)N3)cc1
InChIInChI=1S/C22H24N2O5/c1-13(2)29-21(26)11-18(15-6-4-14(3)5-7-15)24-22(27)16-8-9-17-19(10-16)28-12-20(25)23-17/h4-10,13,18H,11-12H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyJIVYJVARYWQVSI-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.14
Rot. Bonds6

About propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate

propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate (PubChem CID 55440083) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
PubChem CID55440083
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namepropan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)c2ccc3c(c2)OCC(=O)N3)cc1
InChIInChI=1S/C22H24N2O5/c1-13(2)29-21(26)11-18(15-6-4-14(3)5-7-15)24-22(27)16-8-9-17-19(10-16)28-12-20(25)23-17/h4-10,13,18H,11-12H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyJIVYJVARYWQVSI-UHFFFAOYSA-N
XLogP3.14
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate with MolForge

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Related Compounds

(3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
CID 125147633
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 61343515
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate
CID 48587688
N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 134043362
N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39968289
propan-2-yl (3R)-3-[(3-fluoro-4-methoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 26974136
N-(1-hydroxybutan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418065
(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid
CID 119361799
3-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-1,4-benzoxazine-7-carboxamide
CID 55959074
propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate
CID 46637785
N-[(4-chlorophenyl)-phenylmethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55372147

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate?
The IUPAC name of propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate (CID 55440083) is propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate?
The canonical SMILES for propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate is Cc1ccc(C(CC(=O)OC(C)C)NC(=O)c2ccc3c(c2)OCC(=O)N3)cc1.
What is the InChIKey of propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate?
The InChIKey is JIVYJVARYWQVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-13(2)29-21(26)11-18(15-6-4-14(3)5-7-15)24-22(27)16-8-9-17-19(10-16)28-12-20(25)23-17/h4-10,13,18H,11-12H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate?
propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate has a molecular weight of 396.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate is sourced from PubChem (CID 55440083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).