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

C15H21ClN6O3S — CID 129273481

IUPAC(3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid
SMILESCC(C)C(C(=O)O)[C@H](Cc1cnc(Cl)nc1)c1nnnn1COCCS
InChIInChI=1S/C15H21ClN6O3S/c1-9(2)12(14(23)24)11(5-10-6-17-15(16)18-7-10)13-19-20-21-22(13)8-25-3-4-26/h6-7,9,11-12,26H,3-5,8H2,1-2H3,(H,23,24)/t11-,12?/m0/s1
InChIKeyUUELLFZFWPOSLV-PXYINDEMSA-N
MW400.89 g/mol
LogP1.70
Rot. Bonds10

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

(3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid (PubChem CID 129273481) has the molecular formula C15H21ClN6O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is (3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid
PubChem CID129273481
Molecular FormulaC15H21ClN6O3S
Molecular Weight400.89 g/mol
Exact Mass400.11
IUPAC Name(3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid
SMILESCC(C)C(C(=O)O)[C@H](Cc1cnc(Cl)nc1)c1nnnn1COCCS
InChIInChI=1S/C15H21ClN6O3S/c1-9(2)12(14(23)24)11(5-10-6-17-15(16)18-7-10)13-19-20-21-22(13)8-25-3-4-26/h6-7,9,11-12,26H,3-5,8H2,1-2H3,(H,23,24)/t11-,12?/m0/s1
InChIKeyUUELLFZFWPOSLV-PXYINDEMSA-N
XLogP1.70
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid?
The IUPAC name of (3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid (CID 129273481) is (3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid.
What is the SMILES notation for (3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid?
The canonical SMILES for (3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid is CC(C)C(C(=O)O)[C@H](Cc1cnc(Cl)nc1)c1nnnn1COCCS.
What is the InChIKey of (3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid?
The InChIKey is UUELLFZFWPOSLV-PXYINDEMSA-N. The full InChI is InChI=1S/C15H21ClN6O3S/c1-9(2)12(14(23)24)11(5-10-6-17-15(16)18-7-10)13-19-20-21-22(13)8-25-3-4-26/h6-7,9,11-12,26H,3-5,8H2,1-2H3,(H,23,24)/t11-,12?/m0/s1.
What are the key properties of (3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid?
(3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid has a molecular weight of 400.89 g/mol, XLogP of 1.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-chloropyrimidin-5-yl)-2-propan-2-yl-3-[1-(2-sulfanylethoxymethyl)tetrazol-5-yl]butanoic acid is sourced from PubChem (CID 129273481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).