5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid

C12H15FN2O5 — CID 170830723

IUPAC5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid
SMILESCC(=O)NCC(O)C(O)c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C12H15FN2O5/c1-5(16)15-4-10(17)11(18)6-2-7(12(19)20)9(14)3-8(6)13/h2-3,10-11,17-18H,4,14H2,1H3,(H,15,16)(H,19,20)
InChIKeyQFBQELNTLKDYEE-UHFFFAOYSA-N
MW286.26 g/mol
LogP-0.36
Rot. Bonds5

About 5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid

5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid (PubChem CID 170830723) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid.

Molecular Properties

Compound Name5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid
PubChem CID170830723
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid
SMILESCC(=O)NCC(O)C(O)c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C12H15FN2O5/c1-5(16)15-4-10(17)11(18)6-2-7(12(19)20)9(14)3-8(6)13/h2-3,10-11,17-18H,4,14H2,1H3,(H,15,16)(H,19,20)
InChIKeyQFBQELNTLKDYEE-UHFFFAOYSA-N
XLogP-0.36
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635
N-[3-(5-amino-2,4-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830125
4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170830634
N-[3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830542
N-[2,3-dihydroxy-3-(2,4,5-trifluorophenyl)propyl]acetamide
CID 170829875
2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid
CID 171885506
3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170830326
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
N-[3-(4-amino-2-fluoro-3-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830083
N-[3-(2-bromo-5-fluoro-4-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170831474
N-[3-(2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829935
tert-butyl N-[3-(4-amino-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832195

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid?
The IUPAC name of 5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid (CID 170830723) is 5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid.
What is the SMILES notation for 5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid?
The canonical SMILES for 5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid is CC(=O)NCC(O)C(O)c1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid?
The InChIKey is QFBQELNTLKDYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-5(16)15-4-10(17)11(18)6-2-7(12(19)20)9(14)3-8(6)13/h2-3,10-11,17-18H,4,14H2,1H3,(H,15,16)(H,19,20).
What are the key properties of 5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid?
5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid has a molecular weight of 286.26 g/mol, XLogP of -0.36, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid is sourced from PubChem (CID 170830723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).