2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid

C18H25FN2O4 — CID 129399156

IUPAC2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid
SMILESC[C@H](Oc1cccc(F)c1)C(=O)N1CCC[C@H](N(C)CC(=O)O)CC1
InChIInChI=1S/C18H25FN2O4/c1-13(25-16-7-3-5-14(19)11-16)18(24)21-9-4-6-15(8-10-21)20(2)12-17(22)23/h3,5,7,11,13,15H,4,6,8-10,12H2,1-2H3,(H,22,23)/t13-,15-/m0/s1
InChIKeyLBNINIHZFRPCMS-ZFWWWQNUSA-N
MW352.41 g/mol
LogP1.99
Rot. Bonds6

About 2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid

2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 129399156) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID129399156
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid
SMILESC[C@H](Oc1cccc(F)c1)C(=O)N1CCC[C@H](N(C)CC(=O)O)CC1
InChIInChI=1S/C18H25FN2O4/c1-13(25-16-7-3-5-14(19)11-16)18(24)21-9-4-6-15(8-10-21)20(2)12-17(22)23/h3,5,7,11,13,15H,4,6,8-10,12H2,1-2H3,(H,22,23)/t13-,15-/m0/s1
InChIKeyLBNINIHZFRPCMS-ZFWWWQNUSA-N
XLogP1.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399199
2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129468483
3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 124695893
2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399213
2-[methyl-[(4R)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399215
1-(4-acetylpiperazin-1-yl)-2-(3-fluorophenoxy)propan-1-one
CID 86925844
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 125135252
N-[1-[2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]acetamide
CID 87005926
2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 128998127
(2S)-1-[2-(3-fluorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 66263133
2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129476372
6-[2-(3-fluorophenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175614

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid (CID 129399156) is 2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid is C[C@H](Oc1cccc(F)c1)C(=O)N1CCC[C@H](N(C)CC(=O)O)CC1.
What is the InChIKey of 2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is LBNINIHZFRPCMS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-13(25-16-7-3-5-14(19)11-16)18(24)21-9-4-6-15(8-10-21)20(2)12-17(22)23/h3,5,7,11,13,15H,4,6,8-10,12H2,1-2H3,(H,22,23)/t13-,15-/m0/s1.
What are the key properties of 2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid?
2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 352.41 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 129399156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).