2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid

C16H21NO7 — CID 91780909

IUPAC2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid
SMILESCOc1cccc(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c1OC
InChIInChI=1S/C16H21NO7/c1-21-13-5-3-4-10(15(13)22-2)16(20)17-11-8-23-7-6-12(11)24-9-14(18)19/h3-5,11-12H,6-9H2,1-2H3,(H,17,20)(H,18,19)/t11-,12+/m1/s1
InChIKeyTVDPIEKFHSJIIN-NEPJUHHUSA-N
MW339.34 g/mol
LogP0.69
Rot. Bonds7

About 2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid

2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid (PubChem CID 91780909) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid
PubChem CID91780909
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid
SMILESCOc1cccc(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c1OC
InChIInChI=1S/C16H21NO7/c1-21-13-5-3-4-10(15(13)22-2)16(20)17-11-8-23-7-6-12(11)24-9-14(18)19/h3-5,11-12H,6-9H2,1-2H3,(H,17,20)(H,18,19)/t11-,12+/m1/s1
InChIKeyTVDPIEKFHSJIIN-NEPJUHHUSA-N
XLogP0.69
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4S)-4-[2-(dimethylamino)-2-oxoethoxy]oxan-3-yl]naphthalene-1-carboxamide
CID 91767911
2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid
CID 91779623
N-[(3R,4R)-4-methoxyoxan-3-yl]-2-phenylmethoxybenzamide
CID 91767554
2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid
CID 91776873
N-[(1R,2R)-2-aminocyclohexyl]-2,3-dimethoxybenzamide
CID 93452159
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-3-(2-methoxyphenyl)propanamide
CID 91765241
2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid
CID 133266293
2-[(3S,4R)-4-[(2-ethoxypyridine-3-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91783970
2-[(3S,4R)-3-(1,8-naphthyridine-2-carbonylamino)oxan-4-yl]oxyacetic acid
CID 133268188
2,3-dimethoxy-N-[4-(methylamino)cyclohexyl]benzamide
CID 43653208
2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid
CID 91788296
5-methoxy-4-oxo-N-(4-phenylmethoxyoxan-3-yl)-1H-pyridine-2-carboxamide
CID 156609001

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid (CID 91780909) is 2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid is COc1cccc(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c1OC.
What is the InChIKey of 2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid?
The InChIKey is TVDPIEKFHSJIIN-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H21NO7/c1-21-13-5-3-4-10(15(13)22-2)16(20)17-11-8-23-7-6-12(11)24-9-14(18)19/h3-5,11-12H,6-9H2,1-2H3,(H,17,20)(H,18,19)/t11-,12+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid?
2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid has a molecular weight of 339.34 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 91780909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).