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

C19H19N5O4S — CID 58678327

IUPAC2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-c2ccc(CSc3nnnn3CC(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C19H19N5O4S/c20-16(18(27)28)9-12-1-5-14(6-2-12)15-7-3-13(4-8-15)11-29-19-21-22-23-24(19)10-17(25)26/h1-8,16H,9-11,20H2,(H,25,26)(H,27,28)
InChIKeyVSWAUKSXIYFDLS-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.67
Rot. Bonds9

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

2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid (PubChem CID 58678327) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid
PubChem CID58678327
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-c2ccc(CSc3nnnn3CC(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C19H19N5O4S/c20-16(18(27)28)9-12-1-5-14(6-2-12)15-7-3-13(4-8-15)11-29-19-21-22-23-24(19)10-17(25)26/h1-8,16H,9-11,20H2,(H,25,26)(H,27,28)
InChIKeyVSWAUKSXIYFDLS-UHFFFAOYSA-N
XLogP1.67
TPSA144.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid (CID 58678327) is 2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid is NC(Cc1ccc(-c2ccc(CSc3nnnn3CC(=O)O)cc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid?
The InChIKey is VSWAUKSXIYFDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c20-16(18(27)28)9-12-1-5-14(6-2-12)15-7-3-13(4-8-15)11-29-19-21-22-23-24(19)10-17(25)26/h1-8,16H,9-11,20H2,(H,25,26)(H,27,28).
What are the key properties of 2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid?
2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid has a molecular weight of 413.46 g/mol, XLogP of 1.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 58678327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).