3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid

C14H16F3NO4 — CID 138111201

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1cc(F)cc(F)c1F
InChIInChI=1S/C14H16F3NO4/c1-14(2,3)22-13(21)18-10(6-11(19)20)8-4-7(15)5-9(16)12(8)17/h4-5,10H,6H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyKVBNZGUKHWYVGZ-UHFFFAOYSA-N
MW319.28 g/mol
LogP3.14
Rot. Bonds4

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid (PubChem CID 138111201) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid
PubChem CID138111201
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1cc(F)cc(F)c1F
InChIInChI=1S/C14H16F3NO4/c1-14(2,3)22-13(21)18-10(6-11(19)20)8-4-7(15)5-9(16)12(8)17/h4-5,10H,6H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyKVBNZGUKHWYVGZ-UHFFFAOYSA-N
XLogP3.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103846095
(3S)-3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840593
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
tert-butyl N-[1-(2-ethyl-3,5-difluorophenyl)ethyl]carbamate
CID 118337488
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170000439

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid (CID 138111201) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)c1cc(F)cc(F)c1F.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid?
The InChIKey is KVBNZGUKHWYVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-14(2,3)22-13(21)18-10(6-11(19)20)8-4-7(15)5-9(16)12(8)17/h4-5,10H,6H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid has a molecular weight of 319.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 138111201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).