(2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C22H30FN5O3 — CID 118506408

IUPAC(2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(CCN2CCCCC2=O)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C22H30FN5O3/c1-14(2)11-18(22(30)31)17(21-24-26-27-25-21)12-15-6-7-16(19(23)13-15)8-10-28-9-4-3-5-20(28)29/h6-7,13-14,17-18H,3-5,8-12H2,1-2H3,(H,30,31)(H,24,25,26,27)/t17-,18-/m0/s1
InChIKeyBWKQFYRCDHMFBR-ROUUACIJSA-N
MW431.51 g/mol
LogP2.97
Rot. Bonds10

About (2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118506408) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID118506408
Molecular FormulaC22H30FN5O3
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Name(2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(CCN2CCCCC2=O)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C22H30FN5O3/c1-14(2)11-18(22(30)31)17(21-24-26-27-25-21)12-15-6-7-16(19(23)13-15)8-10-28-9-4-3-5-20(28)29/h6-7,13-14,17-18H,3-5,8-12H2,1-2H3,(H,30,31)(H,24,25,26,27)/t17-,18-/m0/s1
InChIKeyBWKQFYRCDHMFBR-ROUUACIJSA-N
XLogP2.97
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118506408) is (2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(CCN2CCCCC2=O)c(F)c1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is BWKQFYRCDHMFBR-ROUUACIJSA-N. The full InChI is InChI=1S/C22H30FN5O3/c1-14(2)11-18(22(30)31)17(21-24-26-27-25-21)12-15-6-7-16(19(23)13-15)8-10-28-9-4-3-5-20(28)29/h6-7,13-14,17-18H,3-5,8-12H2,1-2H3,(H,30,31)(H,24,25,26,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 431.51 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[3-fluoro-4-[2-(2-oxopiperidin-1-yl)ethyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 118506408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).