3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid

C17H17FN2O4 — CID 141026137

IUPAC3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid
SMILESNCC(=O)NC(CC(=O)O)c1ccc(-c2ccc(F)cc2O)cc1
InChIInChI=1S/C17H17FN2O4/c18-12-5-6-13(15(21)7-12)10-1-3-11(4-2-10)14(8-17(23)24)20-16(22)9-19/h1-7,14,21H,8-9,19H2,(H,20,22)(H,23,24)
InChIKeyIHHFTGIGGJBBIU-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.79
Rot. Bonds6

About 3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid

3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid (PubChem CID 141026137) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid
PubChem CID141026137
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid
SMILESNCC(=O)NC(CC(=O)O)c1ccc(-c2ccc(F)cc2O)cc1
InChIInChI=1S/C17H17FN2O4/c18-12-5-6-13(15(21)7-12)10-1-3-11(4-2-10)14(8-17(23)24)20-16(22)9-19/h1-7,14,21H,8-9,19H2,(H,20,22)(H,23,24)
InChIKeyIHHFTGIGGJBBIU-UHFFFAOYSA-N
XLogP1.79
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-aminoacetyl)amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 59080868
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
2-amino-N-[1-(2,4-difluorophenyl)propyl]acetamide
CID 119330686
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 45431827
3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid
CID 119169664
3-[(2-cyclopentylacetyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 45431634
methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate
CID 18518025
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid
CID 70067988
3-[(2-aminoacetyl)amino]-3-quinolin-3-ylpropanoic acid
CID 70246115
3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
CID 45432084

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid?
The IUPAC name of 3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid (CID 141026137) is 3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid is NCC(=O)NC(CC(=O)O)c1ccc(-c2ccc(F)cc2O)cc1.
What is the InChIKey of 3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid?
The InChIKey is IHHFTGIGGJBBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c18-12-5-6-13(15(21)7-12)10-1-3-11(4-2-10)14(8-17(23)24)20-16(22)9-19/h1-7,14,21H,8-9,19H2,(H,20,22)(H,23,24).
What are the key properties of 3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid?
3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid has a molecular weight of 332.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoacetyl)amino]-3-[4-(4-fluoro-2-hydroxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 141026137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).