2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid

C21H26N6O2S — CID 58678315

IUPAC2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid
SMILESCN(C)CCn1nnnc1SCc1ccc(-c2ccc(CC(N)C(=O)O)cc2)cc1
InChIInChI=1S/C21H26N6O2S/c1-26(2)11-12-27-21(23-24-25-27)30-14-16-5-9-18(10-6-16)17-7-3-15(4-8-17)13-19(22)20(28)29/h3-10,19H,11-14,22H2,1-2H3,(H,28,29)
InChIKeyKFBMHFHWHXAXHX-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.15
Rot. Bonds10

About 2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid

2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid (PubChem CID 58678315) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid
PubChem CID58678315
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid
SMILESCN(C)CCn1nnnc1SCc1ccc(-c2ccc(CC(N)C(=O)O)cc2)cc1
InChIInChI=1S/C21H26N6O2S/c1-26(2)11-12-27-21(23-24-25-27)30-14-16-5-9-18(10-6-16)17-7-3-15(4-8-17)13-19(22)20(28)29/h3-10,19H,11-14,22H2,1-2H3,(H,28,29)
InChIKeyKFBMHFHWHXAXHX-UHFFFAOYSA-N
XLogP2.15
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid (CID 58678315) is 2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid is CN(C)CCn1nnnc1SCc1ccc(-c2ccc(CC(N)C(=O)O)cc2)cc1.
What is the InChIKey of 2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid?
The InChIKey is KFBMHFHWHXAXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-26(2)11-12-27-21(23-24-25-27)30-14-16-5-9-18(10-6-16)17-7-3-15(4-8-17)13-19(22)20(28)29/h3-10,19H,11-14,22H2,1-2H3,(H,28,29).
What are the key properties of 2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid?
2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid has a molecular weight of 426.55 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 58678315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).