2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid

C17H25NO4 — CID 170835837

IUPAC2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid
SMILESCC(C)N(Cc1ccc(CC(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-12(2)18(16(21)22-17(3,4)5)11-14-8-6-13(7-9-14)10-15(19)20/h6-9,12H,10-11H2,1-5H3,(H,19,20)
InChIKeyZSPMXMVNZKAAIG-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.46
Rot. Bonds5

About 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid

2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid (PubChem CID 170835837) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid
PubChem CID170835837
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid
SMILESCC(C)N(Cc1ccc(CC(=O)O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-12(2)18(16(21)22-17(3,4)5)11-14-8-6-13(7-9-14)10-15(19)20/h6-9,12H,10-11H2,1-5H3,(H,19,20)
InChIKeyZSPMXMVNZKAAIG-UHFFFAOYSA-N
XLogP3.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]acetic acid
CID 10730397
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
tert-butyl N-[(3-amino-5-methylphenyl)methyl]-N-propan-2-ylcarbamate
CID 69080435
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]-N-propan-2-ylcarbamate
CID 162020416
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665
2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid
CID 67165981
propan-2-yl N-methyl-N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]carbamate
CID 142061604
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid (CID 170835837) is 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid is CC(C)N(Cc1ccc(CC(=O)O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid?
The InChIKey is ZSPMXMVNZKAAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(2)18(16(21)22-17(3,4)5)11-14-8-6-13(7-9-14)10-15(19)20/h6-9,12H,10-11H2,1-5H3,(H,19,20).
What are the key properties of 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid?
2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid has a molecular weight of 307.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 170835837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).