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

C16H24N2O4 — CID 107244230

IUPAC2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
SMILESCC(NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-11(14(19)20)17-9-12-5-7-13(8-6-12)10-18-15(21)22-16(2,3)4/h5-8,11,17H,9-10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyMDUQSDCQYJQOKP-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.27
Rot. Bonds6

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

2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid (PubChem CID 107244230) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
PubChem CID107244230
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
SMILESCC(NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-11(14(19)20)17-9-12-5-7-13(8-6-12)10-18-15(21)22-16(2,3)4/h5-8,11,17H,9-10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyMDUQSDCQYJQOKP-UHFFFAOYSA-N
XLogP2.27
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]carbamate
CID 58495494
tert-butyl N-[[4-[(hexan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 107244289
2-[(4-tert-butylphenyl)methylamino]propanoic acid
CID 43467143
tert-butyl N-[2-[(4-fluorophenyl)methylamino]propyl]carbamate
CID 103387257
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554
tert-butyl N-[[4-[(3-methylbutylamino)methyl]phenyl]methyl]carbamate
CID 107244304
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 103389858
tert-butyl N-[2-[[4-(difluoromethyl)phenyl]methylamino]propyl]carbamate
CID 107248199
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
tert-butyl N-[2-(pyridin-4-ylmethylamino)propyl]carbamate
CID 103387526

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid (CID 107244230) is 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid is CC(NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid?
The InChIKey is MDUQSDCQYJQOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11(14(19)20)17-9-12-5-7-13(8-6-12)10-18-15(21)22-16(2,3)4/h5-8,11,17H,9-10H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid?
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 107244230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).