(3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid

C16H22BrN5O3S — CID 129273667

IUPAC(3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid
SMILESCC(C)C(C(=O)O)[C@H](Cc1ccc(Br)nc1)c1nnnn1COCCS
InChIInChI=1S/C16H22BrN5O3S/c1-10(2)14(16(23)24)12(7-11-3-4-13(17)18-8-11)15-19-20-21-22(15)9-25-5-6-26/h3-4,8,10,12,14,26H,5-7,9H2,1-2H3,(H,23,24)/t12-,14?/m0/s1
InChIKeyMXTAQBFWEDJWTD-NBFOIZRFSA-N
MW444.36 g/mol
LogP2.42
Rot. Bonds10

About (3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid

(3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid (PubChem CID 129273667) has the molecular formula C16H22BrN5O3S and a molecular weight of 444.36 g/mol. Its IUPAC name is (3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid
PubChem CID129273667
Molecular FormulaC16H22BrN5O3S
Molecular Weight444.36 g/mol
Exact Mass443.06
IUPAC Name(3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid
SMILESCC(C)C(C(=O)O)[C@H](Cc1ccc(Br)nc1)c1nnnn1COCCS
InChIInChI=1S/C16H22BrN5O3S/c1-10(2)14(16(23)24)12(7-11-3-4-13(17)18-8-11)15-19-20-21-22(15)9-25-5-6-26/h3-4,8,10,12,14,26H,5-7,9H2,1-2H3,(H,23,24)/t12-,14?/m0/s1
InChIKeyMXTAQBFWEDJWTD-NBFOIZRFSA-N
XLogP2.42
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid?
The IUPAC name of (3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid (CID 129273667) is (3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid.
What is the SMILES notation for (3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid?
The canonical SMILES for (3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid is CC(C)C(C(=O)O)[C@H](Cc1ccc(Br)nc1)c1nnnn1COCCS.
What is the InChIKey of (3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid?
The InChIKey is MXTAQBFWEDJWTD-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H22BrN5O3S/c1-10(2)14(16(23)24)12(7-11-3-4-13(17)18-8-11)15-19-20-21-22(15)9-25-5-6-26/h3-4,8,10,12,14,26H,5-7,9H2,1-2H3,(H,23,24)/t12-,14?/m0/s1.
What are the key properties of (3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid?
(3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid has a molecular weight of 444.36 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(6-bromo-3-pyridinyl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid is sourced from PubChem (CID 129273667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).