(2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid

C20H29F2NO2 — CID 170974025

IUPAC(2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC[C@H](N[C@@H](c1ccc2c(c1)CCCC2)C(F)F)C(=O)O
InChIInChI=1S/C20H29F2NO2/c1-20(2,3)11-10-16(19(24)25)23-17(18(21)22)15-9-8-13-6-4-5-7-14(13)12-15/h8-9,12,16-18,23H,4-7,10-11H2,1-3H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyQVUVYKIRYMPIPS-IRXDYDNUSA-N
MW353.45 g/mol
LogP4.74
Rot. Bonds7

About (2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid

(2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 170974025) has the molecular formula C20H29F2NO2 and a molecular weight of 353.45 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid
PubChem CID170974025
Molecular FormulaC20H29F2NO2
Molecular Weight353.45 g/mol
Exact Mass353.22
IUPAC Name(2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC[C@H](N[C@@H](c1ccc2c(c1)CCCC2)C(F)F)C(=O)O
InChIInChI=1S/C20H29F2NO2/c1-20(2,3)11-10-16(19(24)25)23-17(18(21)22)15-9-8-13-6-4-5-7-14(13)12-15/h8-9,12,16-18,23H,4-7,10-11H2,1-3H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyQVUVYKIRYMPIPS-IRXDYDNUSA-N
XLogP4.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid?
The IUPAC name of (2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid (CID 170974025) is (2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid is CC(C)(C)CC[C@H](N[C@@H](c1ccc2c(c1)CCCC2)C(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid?
The InChIKey is QVUVYKIRYMPIPS-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29F2NO2/c1-20(2,3)11-10-16(19(24)25)23-17(18(21)22)15-9-8-13-6-4-5-7-14(13)12-15/h8-9,12,16-18,23H,4-7,10-11H2,1-3H3,(H,24,25)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid?
(2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 353.45 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-2,2-difluoro-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 170974025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).