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(2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid

C16H21N5O4 — CID 91639558

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)COc1ccc(-c2nnn(C)n2)cc1)C(=O)O
InChIInChI=1S/C16H21N5O4/c1-4-10(2)14(16(23)24)17-13(22)9-25-12-7-5-11(6-8-12)15-18-20-21(3)19-15/h5-8,10,14H,4,9H2,1-3H3,(H,17,22)(H,23,24)/t10-,14+/m1/s1
InChIKeyIKYAXLHCAUHGQR-YGRLFVJLSA-N
MW347.38 g/mol
LogP0.87
Rot. Bonds8

About (2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid

(2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid (PubChem CID 91639558) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid
PubChem CID91639558
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name(2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)COc1ccc(-c2nnn(C)n2)cc1)C(=O)O
InChIInChI=1S/C16H21N5O4/c1-4-10(2)14(16(23)24)17-13(22)9-25-12-7-5-11(6-8-12)15-18-20-21(3)19-15/h5-8,10,14H,4,9H2,1-3H3,(H,17,22)(H,23,24)/t10-,14+/m1/s1
InChIKeyIKYAXLHCAUHGQR-YGRLFVJLSA-N
XLogP0.87
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid?
The IUPAC name of (2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid (CID 91639558) is (2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid is CC[C@@H](C)[C@H](NC(=O)COc1ccc(-c2nnn(C)n2)cc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid?
The InChIKey is IKYAXLHCAUHGQR-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-4-10(2)14(16(23)24)17-13(22)9-25-12-7-5-11(6-8-12)15-18-20-21(3)19-15/h5-8,10,14H,4,9H2,1-3H3,(H,17,22)(H,23,24)/t10-,14+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid?
(2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid has a molecular weight of 347.38 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[[2-[4-(2-methyltetrazol-5-yl)phenoxy]acetyl]amino]pentanoic acid is sourced from PubChem (CID 91639558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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