(2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C16H21ClFNO4 — CID 70677401

IUPAC(2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCF)C[C@@H](C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClFNO4/c1-16(2,3)23-15(22)19(9-8-18)10-13(14(20)21)11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyAGQSNTHQXRMGIG-CYBMUJFWSA-N
MW345.80 g/mol
LogP3.71
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 70677401) has the molecular formula C16H21ClFNO4 and a molecular weight of 345.80 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID70677401
Molecular FormulaC16H21ClFNO4
Molecular Weight345.80 g/mol
Exact Mass345.11
IUPAC Name(2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCF)C[C@@H](C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClFNO4/c1-16(2,3)23-15(22)19(9-8-18)10-13(14(20)21)11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyAGQSNTHQXRMGIG-CYBMUJFWSA-N
XLogP3.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic 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 (2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 70677401) is (2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N(CCF)C[C@@H](C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is AGQSNTHQXRMGIG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21ClFNO4/c1-16(2,3)23-15(22)19(9-8-18)10-13(14(20)21)11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 345.80 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-[2-fluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 70677401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).