3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid

C16H24N2O4 — CID 170914560

IUPAC3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(21)17-13-7-5-12(6-8-13)11-18(4)10-9-14(19)20/h5-8H,9-11H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyHXZUTXOSPYDPRT-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.94
Rot. Bonds6

About 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid

3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid (PubChem CID 170914560) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
PubChem CID170914560
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(21)17-13-7-5-12(6-8-13)11-18(4)10-9-14(19)20/h5-8H,9-11H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyHXZUTXOSPYDPRT-UHFFFAOYSA-N
XLogP2.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid with MolForge

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 59558859
4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid
CID 176905106
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
tert-butyl N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]phenyl]carbamate
CID 131868653
3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid
CID 123377624
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate
CID 78847600
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid (CID 170914560) is 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid is CN(CCC(=O)O)Cc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid?
The InChIKey is HXZUTXOSPYDPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-16(2,3)22-15(21)17-13-7-5-12(6-8-13)11-18(4)10-9-14(19)20/h5-8H,9-11H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid?
3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 170914560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).