4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid

C18H17N5O4 — CID 35330055

IUPAC4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid
SMILESC[C@H](Oc1ccc(-n2cnnn2)cc1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H17N5O4/c1-12(17(24)19-10-13-2-4-14(5-3-13)18(25)26)27-16-8-6-15(7-9-16)23-11-20-21-22-23/h2-9,11-12H,10H2,1H3,(H,19,24)(H,25,26)/t12-/m0/s1
InChIKeyULNWUGIXJCBREJ-LBPRGKRZSA-N
MW367.37 g/mol
LogP1.44
Rot. Bonds7

About 4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid

4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid (PubChem CID 35330055) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid
PubChem CID35330055
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid
SMILESC[C@H](Oc1ccc(-n2cnnn2)cc1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H17N5O4/c1-12(17(24)19-10-13-2-4-14(5-3-13)18(25)26)27-16-8-6-15(7-9-16)23-11-20-21-22-23/h2-9,11-12H,10H2,1H3,(H,19,24)(H,25,26)/t12-/m0/s1
InChIKeyULNWUGIXJCBREJ-LBPRGKRZSA-N
XLogP1.44
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[4-(tetrazol-1-yl)phenoxy]propanoylamino]methyl]benzoic acid
CID 45148199
2-[4-(tetrazol-1-yl)phenoxy]propanoic acid
CID 6485344
N-(4-acetylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]propanamide
CID 42903595
N-cycloheptyl-2-[4-(tetrazol-1-yl)phenoxy]propanamide
CID 46633897
2-(4-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4221032
(2R)-2-phenoxy-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 93234508
(2S)-N-(2-phenylsulfanylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]propanamide
CID 9292348
(2R)-1-(4-methylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one
CID 35329909
1-(4-methylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenoxy]propan-1-one
CID 45148172
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenoxypropanamide
CID 831480
N-[2-(difluoromethoxy)phenyl]-2-[4-(tetrazol-1-yl)phenoxy]propanamide
CID 46633898
2-(4-methylphenoxy)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]propanamide
CID 43043470

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid (CID 35330055) is 4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid is C[C@H](Oc1ccc(-n2cnnn2)cc1)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid?
The InChIKey is ULNWUGIXJCBREJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-12(17(24)19-10-13-2-4-14(5-3-13)18(25)26)27-16-8-6-15(7-9-16)23-11-20-21-22-23/h2-9,11-12H,10H2,1H3,(H,19,24)(H,25,26)/t12-/m0/s1.
What are the key properties of 4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid?
4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid has a molecular weight of 367.37 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-[4-(tetrazol-1-yl)phenoxy]propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 35330055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).