[4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate

C19H29NO9S — CID 146336193

IUPAC[4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate
SMILESCCOC(O)C(NC(=O)OC(C)(C)C)c1ccc(OC(=O)CCS(=O)(=O)OC)cc1
InChIInChI=1S/C19H29NO9S/c1-6-27-17(22)16(20-18(23)29-19(2,3)4)13-7-9-14(10-8-13)28-15(21)11-12-30(24,25)26-5/h7-10,16-17,22H,6,11-12H2,1-5H3,(H,20,23)
InChIKeyFPJZADBDLFHGSO-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.88
Rot. Bonds10

About [4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate

[4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate (PubChem CID 146336193) has the molecular formula C19H29NO9S and a molecular weight of 447.51 g/mol. Its IUPAC name is [4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate.

Molecular Properties

Compound Name[4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate
PubChem CID146336193
Molecular FormulaC19H29NO9S
Molecular Weight447.51 g/mol
Exact Mass447.16
IUPAC Name[4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate
SMILESCCOC(O)C(NC(=O)OC(C)(C)C)c1ccc(OC(=O)CCS(=O)(=O)OC)cc1
InChIInChI=1S/C19H29NO9S/c1-6-27-17(22)16(20-18(23)29-19(2,3)4)13-7-9-14(10-8-13)28-15(21)11-12-30(24,25)26-5/h7-10,16-17,22H,6,11-12H2,1-5H3,(H,20,23)
InChIKeyFPJZADBDLFHGSO-UHFFFAOYSA-N
XLogP1.88
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate
CID 146336210
ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245557
methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146336258
3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid
CID 146336198
methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56636219
ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 163323871
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 90955617
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297630
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate
CID 11069210

Frequently Asked Questions

What is the IUPAC name of [4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate?
The IUPAC name of [4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate (CID 146336193) is [4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate.
What is the SMILES notation for [4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate?
The canonical SMILES for [4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate is CCOC(O)C(NC(=O)OC(C)(C)C)c1ccc(OC(=O)CCS(=O)(=O)OC)cc1.
What is the InChIKey of [4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate?
The InChIKey is FPJZADBDLFHGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO9S/c1-6-27-17(22)16(20-18(23)29-19(2,3)4)13-7-9-14(10-8-13)28-15(21)11-12-30(24,25)26-5/h7-10,16-17,22H,6,11-12H2,1-5H3,(H,20,23).
What are the key properties of [4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate?
[4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate has a molecular weight of 447.51 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-ethoxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 3-methoxysulfonylpropanoate is sourced from PubChem (CID 146336193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).