(3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid

C14H18FNO3 — CID 97328206

IUPAC(3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)NC(=O)Cc1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-2-4-12(9-14(18)19)16-13(17)8-10-5-3-6-11(15)7-10/h3,5-7,12H,2,4,8-9H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyMRIIPZPQEBANNV-LBPRGKRZSA-N
MW267.30 g/mol
LogP2.13
Rot. Bonds7

About (3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid

(3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid (PubChem CID 97328206) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is (3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid
PubChem CID97328206
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name(3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid
SMILESCCC[C@@H](CC(=O)O)NC(=O)Cc1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-2-4-12(9-14(18)19)16-13(17)8-10-5-3-6-11(15)7-10/h3,5-7,12H,2,4,8-9H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyMRIIPZPQEBANNV-LBPRGKRZSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluorophenyl)-N-[(2S)-pentan-2-yl]acetamide
CID 92647594
N-(4-bromobutan-2-yl)-2-(3-fluorophenyl)acetamide
CID 83180361
2-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 43419046
N-(1-cyanopropyl)-2-(3-fluorophenyl)acetamide
CID 61119665
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-(3-fluorophenyl)acetamide
CID 62092603
(3R)-3-[[2-(3-chlorophenyl)acetyl]amino]-5-phenylpentanoic acid
CID 53340951
N-(1,1-diphenylpropan-2-yl)-2-(3-fluorophenyl)acetamide
CID 46436394
N-(1-aminopentan-2-yl)-2-phenylacetamide
CID 65191478
2-(3-fluorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79255031
N-hept-1-en-4-yl-2-phenylacetamide
CID 10331469
(3S)-3-[[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid
CID 126444711
5-phenyl-3-[(2-phenylacetyl)amino]pentanoic acid
CID 67362922

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid?
The IUPAC name of (3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid (CID 97328206) is (3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid?
The canonical SMILES for (3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid is CCC[C@@H](CC(=O)O)NC(=O)Cc1cccc(F)c1.
What is the InChIKey of (3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid?
The InChIKey is MRIIPZPQEBANNV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-2-4-12(9-14(18)19)16-13(17)8-10-5-3-6-11(15)7-10/h3,5-7,12H,2,4,8-9H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid?
(3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(3-fluorophenyl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 97328206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).