propan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate

C20H29N5O2 — CID 138552209

IUPACpropan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate
SMILESCC(C)OC(=O)[C@@](N)(CC(C)(C)C)c1ccc(-c2nnn(C3CC3)n2)cc1
InChIInChI=1S/C20H29N5O2/c1-13(2)27-18(26)20(21,12-19(3,4)5)15-8-6-14(7-9-15)17-22-24-25(23-17)16-10-11-16/h6-9,13,16H,10-12,21H2,1-5H3/t20-/m1/s1
InChIKeyQREVTQZUUPIAAF-HXUWFJFHSA-N
MW371.49 g/mol
LogP3.22
Rot. Bonds6

About propan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate

propan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate (PubChem CID 138552209) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is propan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate
PubChem CID138552209
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Namepropan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate
SMILESCC(C)OC(=O)[C@@](N)(CC(C)(C)C)c1ccc(-c2nnn(C3CC3)n2)cc1
InChIInChI=1S/C20H29N5O2/c1-13(2)27-18(26)20(21,12-19(3,4)5)15-8-6-14(7-9-15)17-22-24-25(23-17)16-10-11-16/h6-9,13,16H,10-12,21H2,1-5H3/t20-/m1/s1
InChIKeyQREVTQZUUPIAAF-HXUWFJFHSA-N
XLogP3.22
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate?
The IUPAC name of propan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate (CID 138552209) is propan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate.
What is the SMILES notation for propan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate?
The canonical SMILES for propan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate is CC(C)OC(=O)[C@@](N)(CC(C)(C)C)c1ccc(-c2nnn(C3CC3)n2)cc1.
What is the InChIKey of propan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate?
The InChIKey is QREVTQZUUPIAAF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-13(2)27-18(26)20(21,12-19(3,4)5)15-8-6-14(7-9-15)17-22-24-25(23-17)16-10-11-16/h6-9,13,16H,10-12,21H2,1-5H3/t20-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate?
propan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate has a molecular weight of 371.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-amino-2-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 138552209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).