2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid

C18H18FNO4 — CID 77272112

IUPAC2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NCC(Cc1ccccc1F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H18FNO4/c19-16-9-5-4-8-14(16)10-15(17(21)22)11-20-18(23)24-12-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,20,23)(H,21,22)
InChIKeyGSKRIFCIQVEWBV-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.00
Rot. Bonds7

About 2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid

2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 77272112) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID77272112
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NCC(Cc1ccccc1F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H18FNO4/c19-16-9-5-4-8-14(16)10-15(17(21)22)11-20-18(23)24-12-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,20,23)(H,21,22)
InChIKeyGSKRIFCIQVEWBV-UHFFFAOYSA-N
XLogP3.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 67355117
2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119234004
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
benzyl N-(2-amino-2-phenylethyl)carbamate
CID 19016786
2-[(2-fluorophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673449
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
benzyl N-(2-amino-3,3-difluoropropyl)carbamate
CID 86731696
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
2-[5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorophenyl]acetic acid
CID 171856460
5-amino-2-[(2-fluorophenyl)methyl]-4-oxopentanoic acid
CID 159454907

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid (CID 77272112) is 2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(NCC(Cc1ccccc1F)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is GSKRIFCIQVEWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c19-16-9-5-4-8-14(16)10-15(17(21)22)11-20-18(23)24-12-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,20,23)(H,21,22).
What are the key properties of 2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 331.34 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 77272112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).