(2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid

C14H19FN2O3S — CID 5288232

IUPAC(2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)N(C(=O)CSC[C@H](N)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O3S/c1-9(2)17(11-5-3-10(15)4-6-11)13(18)8-21-7-12(16)14(19)20/h3-6,9,12H,7-8,16H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyNYVPFDRTSVHZRO-LBPRGKRZSA-N
MW314.38 g/mol
LogP1.71
Rot. Bonds7

About (2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 5288232) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID5288232
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name(2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(C)N(C(=O)CSC[C@H](N)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O3S/c1-9(2)17(11-5-3-10(15)4-6-11)13(18)8-21-7-12(16)14(19)20/h3-6,9,12H,7-8,16H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyNYVPFDRTSVHZRO-LBPRGKRZSA-N
XLogP1.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 5288232) is (2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid is CC(C)N(C(=O)CSC[C@H](N)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is NYVPFDRTSVHZRO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-9(2)17(11-5-3-10(15)4-6-11)13(18)8-21-7-12(16)14(19)20/h3-6,9,12H,7-8,16H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 314.38 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 5288232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).