[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate

C22H28N2O5S — CID 69396370

IUPAC[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N(CCCNC(=O)OC(C)(C)C)Cc1cccs1
InChIInChI=1S/C22H28N2O5S/c1-16(25)28-19-11-6-5-10-18(19)20(26)24(15-17-9-7-14-30-17)13-8-12-23-21(27)29-22(2,3)4/h5-7,9-11,14H,8,12-13,15H2,1-4H3,(H,23,27)
InChIKeyXYGVUSYMUFJAQK-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.23
Rot. Bonds8

About [2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate

[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate (PubChem CID 69396370) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate
PubChem CID69396370
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N(CCCNC(=O)OC(C)(C)C)Cc1cccs1
InChIInChI=1S/C22H28N2O5S/c1-16(25)28-19-11-6-5-10-18(19)20(26)24(15-17-9-7-14-30-17)13-8-12-23-21(27)29-22(2,3)4/h5-7,9-11,14H,8,12-13,15H2,1-4H3,(H,23,27)
InChIKeyXYGVUSYMUFJAQK-UHFFFAOYSA-N
XLogP4.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[bis(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamate
CID 67704750
tert-butyl N-[4-[ethyl(thiophen-2-ylmethyl)amino]-4-oxobutyl]carbamate
CID 134029504
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616
[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113494
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[2-thiophen-2-ylethyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
CID 123407482
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 42777574
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[thiophene-2-carbonyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
CID 123204677
benzyl-[6-[bis(thiophen-2-ylmethyl)carbamoyloxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
CID 175290691
tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
CID 140616777
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 67706548
benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 175290779

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate (CID 69396370) is [2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)N(CCCNC(=O)OC(C)(C)C)Cc1cccs1.
What is the InChIKey of [2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate?
The InChIKey is XYGVUSYMUFJAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-16(25)28-19-11-6-5-10-18(19)20(26)24(15-17-9-7-14-30-17)13-8-12-23-21(27)29-22(2,3)4/h5-7,9-11,14H,8,12-13,15H2,1-4H3,(H,23,27).
What are the key properties of [2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate?
[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate has a molecular weight of 432.54 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(thiophen-2-ylmethyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 69396370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).