(2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

C21H22N2O5 — CID 125152255

IUPAC(2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C[C@H](CNC(=O)c2cccc3c2O[C@@H](C)C(=O)N3)C(=O)O)c1
InChIInChI=1S/C21H22N2O5/c1-12-5-3-6-14(9-12)10-15(21(26)27)11-22-20(25)16-7-4-8-17-18(16)28-13(2)19(24)23-17/h3-9,13,15H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t13-,15+/m0/s1
InChIKeyNQDMOXOKWCQTFR-DZGCQCFKSA-N
MW382.42 g/mol
LogP2.39
Rot. Bonds6

About (2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

(2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 125152255) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID125152255
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C[C@H](CNC(=O)c2cccc3c2O[C@@H](C)C(=O)N3)C(=O)O)c1
InChIInChI=1S/C21H22N2O5/c1-12-5-3-6-14(9-12)10-15(21(26)27)11-22-20(25)16-7-4-8-17-18(16)28-13(2)19(24)23-17/h3-9,13,15H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t13-,15+/m0/s1
InChIKeyNQDMOXOKWCQTFR-DZGCQCFKSA-N
XLogP2.39
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 125152258
2-benzyl-3-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]propanoic acid
CID 119233437
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701885
3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid
CID 119211510
N-(3-aminobutyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 119499696
2-[3-[[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]phenoxy]acetic acid
CID 125152346
4-methoxy-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]butanoic acid
CID 120702865
2-methoxy-5-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]benzoic acid
CID 125152354
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid
CID 136556676
2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
CID 119233647

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 125152255) is (2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C[C@H](CNC(=O)c2cccc3c2O[C@@H](C)C(=O)N3)C(=O)O)c1.
What is the InChIKey of (2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is NQDMOXOKWCQTFR-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-12-5-3-6-14(9-12)10-15(21(26)27)11-22-20(25)16-7-4-8-17-18(16)28-13(2)19(24)23-17/h3-9,13,15H,10-11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t13-,15+/m0/s1.
What are the key properties of (2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
(2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 125152255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).