(2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide

C14H21FN2O3S — CID 119305002

IUPAC(2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(O)COc1ccc(F)cc1
InChIInChI=1S/C14H21FN2O3S/c1-21-7-6-13(16)14(19)17-8-11(18)9-20-12-4-2-10(15)3-5-12/h2-5,11,13,18H,6-9,16H2,1H3,(H,17,19)/t11?,13-/m0/s1
InChIKeyGCFOXEIKRKFMFN-YUZLPWPTSA-N
MW316.40 g/mol
LogP0.76
Rot. Bonds9

About (2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide (PubChem CID 119305002) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide
PubChem CID119305002
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name(2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(O)COc1ccc(F)cc1
InChIInChI=1S/C14H21FN2O3S/c1-21-7-6-13(16)14(19)17-8-11(18)9-20-12-4-2-10(15)3-5-12/h2-5,11,13,18H,6-9,16H2,1H3,(H,17,19)/t11?,13-/m0/s1
InChIKeyGCFOXEIKRKFMFN-YUZLPWPTSA-N
XLogP0.76
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide (CID 119305002) is (2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCC(O)COc1ccc(F)cc1.
What is the InChIKey of (2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide?
The InChIKey is GCFOXEIKRKFMFN-YUZLPWPTSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-21-7-6-13(16)14(19)17-8-11(18)9-20-12-4-2-10(15)3-5-12/h2-5,11,13,18H,6-9,16H2,1H3,(H,17,19)/t11?,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide has a molecular weight of 316.40 g/mol, XLogP of 0.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119305002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).