[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C22H22N2O5 — CID 8837840

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC(=O)N1C[C@@H](C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)Oc2ccccc21
InChIInChI=1S/C22H22N2O5/c1-14(25)24-13-19(28-18-10-6-5-9-17(18)24)22(27)29-20(15-7-3-2-4-8-15)21(26)23-16-11-12-16/h2-10,16,19-20H,11-13H2,1H3,(H,23,26)/t19-,20-/m0/s1
InChIKeyNUCVQAMJFJUPLP-PMACEKPBSA-N
MW394.43 g/mol
LogP2.36
Rot. Bonds5

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 8837840) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID8837840
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC(=O)N1C[C@@H](C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)Oc2ccccc21
InChIInChI=1S/C22H22N2O5/c1-14(25)24-13-19(28-18-10-6-5-9-17(18)24)22(27)29-20(15-7-3-2-4-8-15)21(26)23-16-11-12-16/h2-10,16,19-20H,11-13H2,1H3,(H,23,26)/t19-,20-/m0/s1
InChIKeyNUCVQAMJFJUPLP-PMACEKPBSA-N
XLogP2.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8978479
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
(2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51934193
methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 9451729
(2S)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 958449
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8991687
4-acetyl-N-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029722
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-methylfuran-2-carboxylate
CID 46824904
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8602818

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 8837840) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CC(=O)N1C[C@@H](C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)Oc2ccccc21.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is NUCVQAMJFJUPLP-PMACEKPBSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14(25)24-13-19(28-18-10-6-5-9-17(18)24)22(27)29-20(15-7-3-2-4-8-15)21(26)23-16-11-12-16/h2-10,16,19-20H,11-13H2,1H3,(H,23,26)/t19-,20-/m0/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 8837840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).