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

C17H26N2O4 — CID 107249964

IUPAC4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid
SMILESCC(C)(CNCc1ccc(C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-16(2,3)23-15(22)19-17(4,5)11-18-10-12-6-8-13(9-7-12)14(20)21/h6-9,18H,10-11H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyLDUBKFIVHCHQMK-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.78
Rot. Bonds6

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

4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid (PubChem CID 107249964) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid
PubChem CID107249964
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid
SMILESCC(C)(CNCc1ccc(C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-16(2,3)23-15(22)19-17(4,5)11-18-10-12-6-8-13(9-7-12)14(20)21/h6-9,18H,10-11H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyLDUBKFIVHCHQMK-UHFFFAOYSA-N
XLogP2.78
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
tert-butyl N-[1-[(3,4-dibromophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249883
tert-butyl N-[1-[(3-carbamoylphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740263
4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 23087075
tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate
CID 102809780
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 66170449
tert-butyl N-[1-[(2-aminophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249937
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid
CID 84556078
tert-butyl N-[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103761977
tert-butyl N-[2-methyl-1-[(1-propylpyrrol-2-yl)methylamino]propan-2-yl]carbamate
CID 107249905
tert-butyl N-[1-[(2,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249857
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-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid (CID 107249964) is 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid is CC(C)(CNCc1ccc(C(=O)O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid?
The InChIKey is LDUBKFIVHCHQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-16(2,3)23-15(22)19-17(4,5)11-18-10-12-6-8-13(9-7-12)14(20)21/h6-9,18H,10-11H2,1-5H3,(H,19,22)(H,20,21).
What are the key properties of 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid?
4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid has a molecular weight of 322.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]benzoic acid is sourced from PubChem (CID 107249964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).