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

C17H22N2O5 — CID 92944206

IUPAC(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCN1C(=O)[C@H](C)Oc2ccccc21)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-10(2)15(17(22)23)18-14(20)8-9-19-12-6-4-5-7-13(12)24-11(3)16(19)21/h4-7,10-11,15H,8-9H2,1-3H3,(H,18,20)(H,22,23)/t11-,15+/m0/s1
InChIKeyXHDJVSKQHDFYSX-XHDPSFHLSA-N
MW334.37 g/mol
LogP1.42
Rot. Bonds6

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

(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid (PubChem CID 92944206) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
PubChem CID92944206
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCN1C(=O)[C@H](C)Oc2ccccc21)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-10(2)15(17(22)23)18-14(20)8-9-19-12-6-4-5-7-13(12)24-11(3)16(19)21/h4-7,10-11,15H,8-9H2,1-3H3,(H,18,20)(H,22,23)/t11-,15+/m0/s1
InChIKeyXHDJVSKQHDFYSX-XHDPSFHLSA-N
XLogP1.42
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid 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)-3-methyl-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944204
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 16572757
(2R)-4-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]pentanoic acid
CID 125134252
N-(1-methoxypropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18161160
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
N-[1-(3,4-difluorophenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265270
N-[4-(4-bromophenyl)butan-2-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 60566345
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51266851
3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide
CID 27034238
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 97004073

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid (CID 92944206) is (2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid is CC(C)[C@@H](NC(=O)CCN1C(=O)[C@H](C)Oc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid?
The InChIKey is XHDJVSKQHDFYSX-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10(2)15(17(22)23)18-14(20)8-9-19-12-6-4-5-7-13(12)24-11(3)16(19)21/h4-7,10-11,15H,8-9H2,1-3H3,(H,18,20)(H,22,23)/t11-,15+/m0/s1.
What are the key properties of (2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid?
(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid is sourced from PubChem (CID 92944206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).