(2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid

C18H22FN5O2 — CID 118506358

IUPAC(2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCC(C)[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCNC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C18H22FN5O2/c1-10(2)16(18(25)26)14(17-21-23-24-22-17)7-11-3-4-13(15(19)8-11)12-5-6-20-9-12/h3-5,8,10,14,16,20H,6-7,9H2,1-2H3,(H,25,26)(H,21,22,23,24)/t14-,16-/m0/s1
InChIKeyMNBKKJXZINGDNC-HOCLYGCPSA-N
MW359.41 g/mol
LogP2.01
Rot. Bonds7

About (2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid

(2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 118506358) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is (2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
PubChem CID118506358
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name(2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCC(C)[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCNC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C18H22FN5O2/c1-10(2)16(18(25)26)14(17-21-23-24-22-17)7-11-3-4-13(15(19)8-11)12-5-6-20-9-12/h3-5,8,10,14,16,20H,6-7,9H2,1-2H3,(H,25,26)(H,21,22,23,24)/t14-,16-/m0/s1
InChIKeyMNBKKJXZINGDNC-HOCLYGCPSA-N
XLogP2.01
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of (2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (CID 118506358) is (2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for (2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for (2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is CC(C)[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCNC2)c(F)c1)c1nn[nH]n1.
What is the InChIKey of (2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is MNBKKJXZINGDNC-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-10(2)16(18(25)26)14(17-21-23-24-22-17)7-11-3-4-13(15(19)8-11)12-5-6-20-9-12/h3-5,8,10,14,16,20H,6-7,9H2,1-2H3,(H,25,26)(H,21,22,23,24)/t14-,16-/m0/s1.
What are the key properties of (2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
(2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 359.41 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[4-(2,5-dihydro-1H-pyrrol-3-yl)-3-fluorophenyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 118506358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).