2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid

C16H22FNO6 — CID 170832654

IUPAC2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(CC(=O)O)ccc1F
InChIInChI=1S/C16H22FNO6/c1-16(2,3)24-15(23)18-8-12(19)14(22)10-6-9(7-13(20)21)4-5-11(10)17/h4-6,12,14,19,22H,7-8H2,1-3H3,(H,18,23)(H,20,21)
InChIKeyKFAFOHDDQWQBIH-UHFFFAOYSA-N
MW343.35 g/mol
LogP1.37
Rot. Bonds6

About 2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid

2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid (PubChem CID 170832654) has the molecular formula C16H22FNO6 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid
PubChem CID170832654
Molecular FormulaC16H22FNO6
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(CC(=O)O)ccc1F
InChIInChI=1S/C16H22FNO6/c1-16(2,3)24-15(23)18-8-12(19)14(22)10-6-9(7-13(20)21)4-5-11(10)17/h4-6,12,14,19,22H,7-8H2,1-3H3,(H,18,23)(H,20,21)
InChIKeyKFAFOHDDQWQBIH-UHFFFAOYSA-N
XLogP1.37
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
tert-butyl N-[3-(4-amino-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832195
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394
tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832186
tert-butyl N-[3-(4-chloro-2,6-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833329
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid
CID 170832396
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
tert-butyl N-[3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833181

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid (CID 170832654) is 2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid is CC(C)(C)OC(=O)NCC(O)C(O)c1cc(CC(=O)O)ccc1F.
What is the InChIKey of 2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid?
The InChIKey is KFAFOHDDQWQBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO6/c1-16(2,3)24-15(23)18-8-12(19)14(22)10-6-9(7-13(20)21)4-5-11(10)17/h4-6,12,14,19,22H,7-8H2,1-3H3,(H,18,23)(H,20,21).
What are the key properties of 2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid?
2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid has a molecular weight of 343.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid is sourced from PubChem (CID 170832654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).