(2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid

C21H22N2O5 — CID 125153283

IUPAC(2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N[C@H](c2ccccc2)[C@@H](C)C(=O)O)C1=O
InChIInChI=1S/C21H22N2O5/c1-13(21(26)27)19(15-8-4-3-5-9-15)22-18(24)12-23-16-10-6-7-11-17(16)28-14(2)20(23)25/h3-11,13-14,19H,12H2,1-2H3,(H,22,24)(H,26,27)/t13-,14+,19+/m1/s1
InChIKeyTXCINUCFBFEKQG-TYILLQQXSA-N
MW382.42 g/mol
LogP2.38
Rot. Bonds6

About (2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid

(2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 125153283) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID125153283
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N[C@H](c2ccccc2)[C@@H](C)C(=O)O)C1=O
InChIInChI=1S/C21H22N2O5/c1-13(21(26)27)19(15-8-4-3-5-9-15)22-18(24)12-23-16-10-6-7-11-17(16)28-14(2)20(23)25/h3-11,13-14,19H,12H2,1-2H3,(H,22,24)(H,26,27)/t13-,14+,19+/m1/s1
InChIKeyTXCINUCFBFEKQG-TYILLQQXSA-N
XLogP2.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
N-[(2S)-butan-2-yl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28522105
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 16572757
2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119136626
N-(dicyclopropylmethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24620792
N-(dicyclopropylmethyl)-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 30263890
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide
CID 52545532
2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide
CID 52545533
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-(2-amino-2-phenylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119528686
N-[(2R)-4-(furan-2-yl)butan-2-yl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 51648652
3-(4-fluorophenyl)-3-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 45338507

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid (CID 125153283) is (2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid is C[C@@H]1Oc2ccccc2N(CC(=O)N[C@H](c2ccccc2)[C@@H](C)C(=O)O)C1=O.
What is the InChIKey of (2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is TXCINUCFBFEKQG-TYILLQQXSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13(21(26)27)19(15-8-4-3-5-9-15)22-18(24)12-23-16-10-6-7-11-17(16)28-14(2)20(23)25/h3-11,13-14,19H,12H2,1-2H3,(H,22,24)(H,26,27)/t13-,14+,19+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid?
(2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 125153283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).