2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid

C20H20N2O6 — CID 125149324

IUPAC2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)cc1C(=O)O
InChIInChI=1S/C20H20N2O6/c1-12-19(24)22(15-5-3-4-6-17(15)28-12)11-18(23)21-10-13-7-8-16(27-2)14(9-13)20(25)26/h3-9,12H,10-11H2,1-2H3,(H,21,23)(H,25,26)/t12-/m0/s1
InChIKeyPVGVTHJBDPJQCY-LBPRGKRZSA-N
MW384.39 g/mol
LogP1.82
Rot. Bonds6

About 2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid

2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 125149324) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid
PubChem CID125149324
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)cc1C(=O)O
InChIInChI=1S/C20H20N2O6/c1-12-19(24)22(15-5-3-4-6-17(15)28-12)11-18(23)21-10-13-7-8-16(27-2)14(9-13)20(25)26/h3-9,12H,10-11H2,1-2H3,(H,21,23)(H,25,26)/t12-/m0/s1
InChIKeyPVGVTHJBDPJQCY-LBPRGKRZSA-N
XLogP1.82
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic 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

2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid
CID 125148937
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 7437474
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 24599037
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 24623208
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409470
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 125149392
N-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46650923
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl)acetamide
CID 71963603
N-(2-benzylsulfanylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132115
N-[(3,4-dimethoxyphenyl)methyl]-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 78149649
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-[2-(methylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119502456

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid (CID 125149324) is 2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid is COc1ccc(CNC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is PVGVTHJBDPJQCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-12-19(24)22(15-5-3-4-6-17(15)28-12)11-18(23)21-10-13-7-8-16(27-2)14(9-13)20(25)26/h3-9,12H,10-11H2,1-2H3,(H,21,23)(H,25,26)/t12-/m0/s1.
What are the key properties of 2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid?
2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 384.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 125149324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).