4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid

C16H23N3O4S — CID 84556078

IUPAC4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCNC(=S)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23N3O4S/c1-16(2,3)23-15(22)18-9-8-17-14(24)19-10-11-4-6-12(7-5-11)13(20)21/h4-7H,8-10H2,1-3H3,(H,18,22)(H,20,21)(H2,17,19,24)
InChIKeyWQPZRDSTYMWBJZ-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.87
Rot. Bonds6

About 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid (PubChem CID 84556078) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid
PubChem CID84556078
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCNC(=S)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23N3O4S/c1-16(2,3)23-15(22)18-9-8-17-14(24)19-10-11-4-6-12(7-5-11)13(20)21/h4-7H,8-10H2,1-3H3,(H,18,22)(H,20,21)(H2,17,19,24)
InChIKeyWQPZRDSTYMWBJZ-UHFFFAOYSA-N
XLogP1.87
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate
CID 84550174
tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate
CID 162755942
ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
CID 108864585
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554
4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid
CID 107249964
tert-butyl N-[[4-[2-(4-chlorophenyl)acetyl]phenyl]methyl]carbamate
CID 53407073
tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate
CID 46564397
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
tert-butyl N-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 122143651
4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid
CID 107238255

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid (CID 84556078) is 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid is CC(C)(C)OC(=O)NCCNC(=S)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid?
The InChIKey is WQPZRDSTYMWBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-16(2,3)23-15(22)18-9-8-17-14(24)19-10-11-4-6-12(7-5-11)13(20)21/h4-7H,8-10H2,1-3H3,(H,18,22)(H,20,21)(H2,17,19,24).
What are the key properties of 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid?
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid has a molecular weight of 353.44 g/mol, XLogP of 1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid is sourced from PubChem (CID 84556078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).