[(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate

C19H20N2O8S — CID 70380330

IUPAC[(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate
SMILESCS(=O)(=O)NC(Cc1ccccc1)C(=O)Oc1cccc2c1OC[C@H](O[N+](=O)[O-])C2
InChIInChI=1S/C19H20N2O8S/c1-30(25,26)20-16(10-13-6-3-2-4-7-13)19(22)28-17-9-5-8-14-11-15(29-21(23)24)12-27-18(14)17/h2-9,15-16,20H,10-12H2,1H3/t15-,16?/m1/s1
InChIKeyDCRRTQYSPYNPEN-AAFJCEBUSA-N
MW436.44 g/mol
LogP1.26
Rot. Bonds8

About [(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate

[(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate (PubChem CID 70380330) has the molecular formula C19H20N2O8S and a molecular weight of 436.44 g/mol. Its IUPAC name is [(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate.

Molecular Properties

Compound Name[(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate
PubChem CID70380330
Molecular FormulaC19H20N2O8S
Molecular Weight436.44 g/mol
Exact Mass436.09
IUPAC Name[(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate
SMILESCS(=O)(=O)NC(Cc1ccccc1)C(=O)Oc1cccc2c1OC[C@H](O[N+](=O)[O-])C2
InChIInChI=1S/C19H20N2O8S/c1-30(25,26)20-16(10-13-6-3-2-4-7-13)19(22)28-17-9-5-8-14-11-15(29-21(23)24)12-27-18(14)17/h2-9,15-16,20H,10-12H2,1H3/t15-,16?/m1/s1
InChIKeyDCRRTQYSPYNPEN-AAFJCEBUSA-N
XLogP1.26
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate
CID 14839763
chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate
CID 174358903
(2R)-2-amino-3-phenylpropanoic acid;(2R)-2-(methanesulfonamido)-3-phenylpropanoic acid
CID 22867971
2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 167838567
1H-indol-3-yl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 118705392
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 110347396
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)benzenesulfonamide
CID 53209975
2-(methanesulfonamido)-3-[4-[3-[[(Z)-1-(methylideneamino)-2-nitroethenyl]amino]phenyl]phenyl]propanoic acid
CID 22092776
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 40597330

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate?
The IUPAC name of [(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate (CID 70380330) is [(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate.
What is the SMILES notation for [(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate?
The canonical SMILES for [(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate is CS(=O)(=O)NC(Cc1ccccc1)C(=O)Oc1cccc2c1OC[C@H](O[N+](=O)[O-])C2.
What is the InChIKey of [(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate?
The InChIKey is DCRRTQYSPYNPEN-AAFJCEBUSA-N. The full InChI is InChI=1S/C19H20N2O8S/c1-30(25,26)20-16(10-13-6-3-2-4-7-13)19(22)28-17-9-5-8-14-11-15(29-21(23)24)12-27-18(14)17/h2-9,15-16,20H,10-12H2,1H3/t15-,16?/m1/s1.
What are the key properties of [(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate?
[(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate has a molecular weight of 436.44 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate is sourced from PubChem (CID 70380330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).