(2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid

C14H20N6O2 — CID 118506035

IUPAC(2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCNc1ccc(C[C@H](c2nn[nH]n2)[C@@H](C(=O)O)C(C)C)cn1
InChIInChI=1S/C14H20N6O2/c1-8(2)12(14(21)22)10(13-17-19-20-18-13)6-9-4-5-11(15-3)16-7-9/h4-5,7-8,10,12H,6H2,1-3H3,(H,15,16)(H,21,22)(H,17,18,19,20)/t10-,12-/m0/s1
InChIKeyPDEJBILHDBHDRK-JQWIXIFHSA-N
MW304.35 g/mol
LogP1.32
Rot. Bonds7

About (2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid

(2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 118506035) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
PubChem CID118506035
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name(2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCNc1ccc(C[C@H](c2nn[nH]n2)[C@@H](C(=O)O)C(C)C)cn1
InChIInChI=1S/C14H20N6O2/c1-8(2)12(14(21)22)10(13-17-19-20-18-13)6-9-4-5-11(15-3)16-7-9/h4-5,7-8,10,12H,6H2,1-3H3,(H,15,16)(H,21,22)(H,17,18,19,20)/t10-,12-/m0/s1
InChIKeyPDEJBILHDBHDRK-JQWIXIFHSA-N
XLogP1.32
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of (2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid (CID 118506035) is (2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for (2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for (2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is CNc1ccc(C[C@H](c2nn[nH]n2)[C@@H](C(=O)O)C(C)C)cn1.
What is the InChIKey of (2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is PDEJBILHDBHDRK-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H20N6O2/c1-8(2)12(14(21)22)10(13-17-19-20-18-13)6-9-4-5-11(15-3)16-7-9/h4-5,7-8,10,12H,6H2,1-3H3,(H,15,16)(H,21,22)(H,17,18,19,20)/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid?
(2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[6-(methylamino)-3-pyridinyl]-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 118506035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).