[(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium

C15H22NO4S+ — CID 143048265

IUPAC[(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium
SMILESCC(C)Cc1ccc(C(S)C(=O)OC[C@H]([NH3+])C(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-9(2)7-10-3-5-11(6-4-10)13(21)15(19)20-8-12(16)14(17)18/h3-6,9,12-13,21H,7-8,16H2,1-2H3,(H,17,18)/p+1/t12-,13?/m0/s1
InChIKeyGDXHUSBUGHXERH-UEWDXFNNSA-O
MW312.41 g/mol
LogP1.09
Rot. Bonds7

About [(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium

[(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium (PubChem CID 143048265) has the molecular formula C15H22NO4S+ and a molecular weight of 312.41 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium
PubChem CID143048265
Molecular FormulaC15H22NO4S+
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name[(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium
SMILESCC(C)Cc1ccc(C(S)C(=O)OC[C@H]([NH3+])C(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-9(2)7-10-3-5-11(6-4-10)13(21)15(19)20-8-12(16)14(17)18/h3-6,9,12-13,21H,7-8,16H2,1-2H3,(H,17,18)/p+1/t12-,13?/m0/s1
InChIKeyGDXHUSBUGHXERH-UEWDXFNNSA-O
XLogP1.09
TPSA91.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
(1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166563136
3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
CID 45117186
2-[4-(2-methylpropyl)phenyl]propyl acetate
CID 12905360
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
CID 169425922
CID 169425922
(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 940967
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium?
The IUPAC name of [(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium (CID 143048265) is [(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium.
What is the SMILES notation for [(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium?
The canonical SMILES for [(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium is CC(C)Cc1ccc(C(S)C(=O)OC[C@H]([NH3+])C(=O)O)cc1.
What is the InChIKey of [(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium?
The InChIKey is GDXHUSBUGHXERH-UEWDXFNNSA-O. The full InChI is InChI=1S/C15H21NO4S/c1-9(2)7-10-3-5-11(6-4-10)13(21)15(19)20-8-12(16)14(17)18/h3-6,9,12-13,21H,7-8,16H2,1-2H3,(H,17,18)/p+1/t12-,13?/m0/s1.
What are the key properties of [(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium?
[(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium has a molecular weight of 312.41 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-[2-[4-(2-methylpropyl)phenyl]-2-sulfanylacetyl]oxyethyl]azanium is sourced from PubChem (CID 143048265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).