(2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C21H28FN5O2 — CID 118506324

IUPAC(2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCC(N)CC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C21H28FN5O2/c1-12(2)9-18(21(28)29)17(20-24-26-27-25-20)10-13-3-8-16(19(22)11-13)14-4-6-15(23)7-5-14/h3-4,8,11-12,15,17-18H,5-7,9-10,23H2,1-2H3,(H,28,29)(H,24,25,26,27)/t15?,17-,18-/m0/s1
InChIKeySDJAJQVPRDWLAC-BEEDKBRMSA-N
MW401.49 g/mol
LogP3.31
Rot. Bonds8

About (2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118506324) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID118506324
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name(2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCC(N)CC2)c(F)c1)c1nn[nH]n1
InChIInChI=1S/C21H28FN5O2/c1-12(2)9-18(21(28)29)17(20-24-26-27-25-20)10-13-3-8-16(19(22)11-13)14-4-6-15(23)7-5-14/h3-4,8,11-12,15,17-18H,5-7,9-10,23H2,1-2H3,(H,28,29)(H,24,25,26,27)/t15?,17-,18-/m0/s1
InChIKeySDJAJQVPRDWLAC-BEEDKBRMSA-N
XLogP3.31
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid
CID 57294129
(2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 118499780
2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 118499781
(2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499875
2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499876
3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
CID 118499881
(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 118499913
(2R)-3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
CID 118499941
(2S)-2-[(1S)-2-[4-(aminomethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118499949
2-[(1S)-2-[4-(aminomethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118499950
(2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)pentanoic acid
CID 118505966
(2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118506024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118506324) is (2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(C2=CCC(N)CC2)c(F)c1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is SDJAJQVPRDWLAC-BEEDKBRMSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-12(2)9-18(21(28)29)17(20-24-26-27-25-20)10-13-3-8-16(19(22)11-13)14-4-6-15(23)7-5-14/h3-4,8,11-12,15,17-18H,5-7,9-10,23H2,1-2H3,(H,28,29)(H,24,25,26,27)/t15?,17-,18-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 401.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[4-(4-aminocyclohexen-1-yl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 118506324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).