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

C16H14ClN5O3 — CID 164628661

IUPAC(2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid
SMILESN[C@@H](Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1)C(=O)O
InChIInChI=1S/C16H14ClN5O3/c17-11-3-7-13(8-4-11)25-12-5-1-10(2-6-12)15-19-21-22(20-15)9-14(18)16(23)24/h1-8,14H,9,18H2,(H,23,24)/t14-/m0/s1
InChIKeyPVRNNKZLXJIKKA-AWEZNQCLSA-N
MW359.77 g/mol
LogP2.20
Rot. Bonds6

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

(2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid (PubChem CID 164628661) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid
PubChem CID164628661
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name(2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid
SMILESN[C@@H](Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1)C(=O)O
InChIInChI=1S/C16H14ClN5O3/c17-11-3-7-13(8-4-11)25-12-5-1-10(2-6-12)15-19-21-22(20-15)9-14(18)16(23)24/h1-8,14H,9,18H2,(H,23,24)/t14-/m0/s1
InChIKeyPVRNNKZLXJIKKA-AWEZNQCLSA-N
XLogP2.20
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3~{R})-3-azanyl-4-[5-[4-(4-chloranylphenoxy)phenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid
CID 118191832
2-[5-[4-[(2-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]acetic Acid
CID 7357333
(3S)-3-amino-4-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]butanoic acid
CID 91810405
(3R)-3-amino-4-[5-[4-(2-phenylethoxy)phenyl]tetrazol-2-yl]butanoic acid
CID 118191834
(3R)-3-amino-4-[5-[4-(4-fluorophenoxy)phenyl]tetrazol-2-yl]butanoic acid
CID 124193679
(3R)-3-amino-4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
CID 124193687
Lta4H-IN-3
CID 135209030
2-{5-[4-(3-Chloro-benzyloxy)-phenyl]-tetrazol-2-yl}-ethanol
CID 10640204
2-{5-[4-(4-Chloro-benzyloxy)-phenyl]-tetrazol-2-yl}-ethanol
CID 10711535
(2R)-1-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propan-2-amine
CID 164612985
2-[2-[5-[4-(4-Chlorophenoxy)phenyl]tetrazol-2-yl]ethylamino]acetic acid
CID 164614537
(3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid
CID 164621539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid (CID 164628661) is (2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid is N[C@@H](Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid?
The InChIKey is PVRNNKZLXJIKKA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c17-11-3-7-13(8-4-11)25-12-5-1-10(2-6-12)15-19-21-22(20-15)9-14(18)16(23)24/h1-8,14H,9,18H2,(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid?
(2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid has a molecular weight of 359.77 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid is sourced from PubChem (CID 164628661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).