2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid

C15H19ClFNO2 — CID 175560691

IUPAC2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid
SMILESCCCC(N[C@H]1CCc2cc(F)cc(Cl)c2C1)C(=O)O
InChIInChI=1S/C15H19ClFNO2/c1-2-3-14(15(19)20)18-11-5-4-9-6-10(17)7-13(16)12(9)8-11/h6-7,11,14,18H,2-5,8H2,1H3,(H,19,20)/t11-,14?/m0/s1
InChIKeySJEQVBJRKNJYRX-ZSOXZCCMSA-N
MW299.77 g/mol
LogP3.18
Rot. Bonds5

About 2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid

2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid (PubChem CID 175560691) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is 2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid
PubChem CID175560691
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid
SMILESCCCC(N[C@H]1CCc2cc(F)cc(Cl)c2C1)C(=O)O
InChIInChI=1S/C15H19ClFNO2/c1-2-3-14(15(19)20)18-11-5-4-9-6-10(17)7-13(16)12(9)8-11/h6-7,11,14,18H,2-5,8H2,1H3,(H,19,20)/t11-,14?/m0/s1
InChIKeySJEQVBJRKNJYRX-ZSOXZCCMSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid?
The IUPAC name of 2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid (CID 175560691) is 2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid.
What is the SMILES notation for 2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid?
The canonical SMILES for 2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid is CCCC(N[C@H]1CCc2cc(F)cc(Cl)c2C1)C(=O)O.
What is the InChIKey of 2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid?
The InChIKey is SJEQVBJRKNJYRX-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-2-3-14(15(19)20)18-11-5-4-9-6-10(17)7-13(16)12(9)8-11/h6-7,11,14,18H,2-5,8H2,1H3,(H,19,20)/t11-,14?/m0/s1.
What are the key properties of 2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid?
2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid has a molecular weight of 299.77 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]pentanoic acid is sourced from PubChem (CID 175560691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).