2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C14H17F2NO4 — CID 176575788

IUPAC2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)Cc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17(8-12(18)19)7-9-4-5-10(15)6-11(9)16/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyUQEPMAJNEHKTLH-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.79
Rot. Bonds4

About 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 176575788) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID176575788
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)Cc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17(8-12(18)19)7-9-4-5-10(15)6-11(9)16/h4-6H,7-8H2,1-3H3,(H,18,19)
InChIKeyUQEPMAJNEHKTLH-UHFFFAOYSA-N
XLogP2.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 176577524
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
CID 159386555
N-[(2,4-difluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 60725238
2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 55045230
2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid
CID 158273995
tert-butyl N-[[2-[(2,5-difluorobenzoyl)amino]phenyl]methyl]-N-ethylcarbamate
CID 55700706

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 176575788) is 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)Cc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is UQEPMAJNEHKTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17(8-12(18)19)7-9-4-5-10(15)6-11(9)16/h4-6H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 301.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 176575788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).