(2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid

C17H15ClN4O3 — CID 167651898

IUPAC(2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid
SMILESC[C@@H](Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1)C(=O)O
InChIInChI=1S/C17H15ClN4O3/c1-11(17(23)24)10-22-20-16(19-21-22)12-2-6-14(7-3-12)25-15-8-4-13(18)5-9-15/h2-9,11H,10H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyIPURNDPBPZSXBN-NSHDSACASA-N
MW358.79 g/mol
LogP3.51
Rot. Bonds6

About (2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid

(2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid (PubChem CID 167651898) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is (2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid
PubChem CID167651898
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name(2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid
SMILESC[C@@H](Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1)C(=O)O
InChIInChI=1S/C17H15ClN4O3/c1-11(17(23)24)10-22-20-16(19-21-22)12-2-6-14(7-3-12)25-15-8-4-13(18)5-9-15/h2-9,11H,10H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyIPURNDPBPZSXBN-NSHDSACASA-N
XLogP3.51
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propan-1-ol
CID 166021352
3-amino-4-[5-[3-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid
CID 123667587
(2S)-1-(4-chlorophenoxy)-3-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-ol
CID 32768070
3-amino-4-[5-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
CID 123242604
2-amino-4-[5-[4-(4-methylphenoxy)phenyl]tetrazol-2-yl]butanoic acid
CID 168853047
(3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
CID 159115885
3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66047456
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 42016405
N-(1-aminopropan-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-methylacetamide
CID 119583894
(2S)-1-[(4-chlorophenyl)methoxy]-3-[5-(4-chlorophenyl)tetrazol-2-yl]propan-2-ol
CID 32556840
N-(3-amino-2-methylpropyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 119997682
(2R)-1-(4-phenylphenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-ol
CID 30136047

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid (CID 167651898) is (2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid is C[C@@H](Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1)C(=O)O.
What is the InChIKey of (2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid?
The InChIKey is IPURNDPBPZSXBN-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-11(17(23)24)10-22-20-16(19-21-22)12-2-6-14(7-3-12)25-15-8-4-13(18)5-9-15/h2-9,11H,10H2,1H3,(H,23,24)/t11-/m0/s1.
What are the key properties of (2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid?
(2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid has a molecular weight of 358.79 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 167651898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).