(3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid

C20H23N5O3 — CID 164621539

IUPAC(3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid
SMILESC[C@H](Cc1ccccc1)Oc1ccc(-c2nnn(C[C@@H](N)CC(=O)O)n2)cc1
InChIInChI=1S/C20H23N5O3/c1-14(11-15-5-3-2-4-6-15)28-18-9-7-16(8-10-18)20-22-24-25(23-20)13-17(21)12-19(26)27/h2-10,14,17H,11-13,21H2,1H3,(H,26,27)/t14-,17+/m1/s1
InChIKeyKXEKRRRRNMXMJG-PBHICJAKSA-N
MW381.44 g/mol
LogP2.15
Rot. Bonds9

About (3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid

(3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid (PubChem CID 164621539) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid
PubChem CID164621539
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid
SMILESC[C@H](Cc1ccccc1)Oc1ccc(-c2nnn(C[C@@H](N)CC(=O)O)n2)cc1
InChIInChI=1S/C20H23N5O3/c1-14(11-15-5-3-2-4-6-15)28-18-9-7-16(8-10-18)20-22-24-25(23-20)13-17(21)12-19(26)27/h2-10,14,17H,11-13,21H2,1H3,(H,26,27)/t14-,17+/m1/s1
InChIKeyKXEKRRRRNMXMJG-PBHICJAKSA-N
XLogP2.15
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid with MolForge

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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
(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
2-[5-(4-Butoxy-phenyl)-tetrazol-2-yl]-propionic acid ethyl ester
CID 652147
(5-{4-[(2-methylbenzyl)oxy]phenyl}-2H-tetrazol-2-yl)acetic acid
CID 2225035
2-[5-(4-Benzyloxy-phenyl)-tetrazol-2-yl]-ethanol
CID 10518033
2-[5-[4-(4-Methylphenoxy)phenyl]tetrazol-2-yl]ethanamine
CID 162416237
(3S)-3-amino-4-[5-[4-(phenylmethoxymethyl)phenyl]tetrazol-2-yl]butanoic acid
CID 164622370
(3R)-3-amino-4-[5-[4-(phenylmethoxymethyl)phenyl]tetrazol-2-yl]butanoic acid
CID 164626298
(2S)-2-amino-3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid
CID 164628661

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid?
The IUPAC name of (3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid (CID 164621539) is (3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid is C[C@H](Cc1ccccc1)Oc1ccc(-c2nnn(C[C@@H](N)CC(=O)O)n2)cc1.
What is the InChIKey of (3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid?
The InChIKey is KXEKRRRRNMXMJG-PBHICJAKSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-14(11-15-5-3-2-4-6-15)28-18-9-7-16(8-10-18)20-22-24-25(23-20)13-17(21)12-19(26)27/h2-10,14,17H,11-13,21H2,1H3,(H,26,27)/t14-,17+/m1/s1.
What are the key properties of (3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid?
(3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid has a molecular weight of 381.44 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[5-[4-[(2R)-1-phenylpropan-2-yl]oxyphenyl]tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 164621539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).