2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate

C16H22NO6S- — CID 177093159

IUPAC2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate
SMILESCCC(c1ccccc1)C(C(=O)[O-])C(C)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C16H23NO6S/c1-3-13(12-7-5-4-6-8-12)14(16(19)20)11(2)15(18)17-9-10-24(21,22)23/h4-8,11,13-14H,3,9-10H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23)/p-1
InChIKeyZMHIIQZHBUCXJL-UHFFFAOYSA-M
MW356.42 g/mol
LogP0.19
Rot. Bonds9

About 2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate

2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate (PubChem CID 177093159) has the molecular formula C16H22NO6S- and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate.

Molecular Properties

Compound Name2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate
PubChem CID177093159
Molecular FormulaC16H22NO6S-
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate
SMILESCCC(c1ccccc1)C(C(=O)[O-])C(C)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C16H23NO6S/c1-3-13(12-7-5-4-6-8-12)14(16(19)20)11(2)15(18)17-9-10-24(21,22)23/h4-8,11,13-14H,3,9-10H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23)/p-1
InChIKeyZMHIIQZHBUCXJL-UHFFFAOYSA-M
XLogP0.19
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate?
The IUPAC name of 2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate (CID 177093159) is 2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate.
What is the SMILES notation for 2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate?
The canonical SMILES for 2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate is CCC(c1ccccc1)C(C(=O)[O-])C(C)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate?
The InChIKey is ZMHIIQZHBUCXJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23NO6S/c1-3-13(12-7-5-4-6-8-12)14(16(19)20)11(2)15(18)17-9-10-24(21,22)23/h4-8,11,13-14H,3,9-10H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23)/p-1.
What are the key properties of 2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate?
2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate has a molecular weight of 356.42 g/mol, XLogP of 0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-1-(2-sulfoethylamino)propan-2-yl]-3-phenylpentanoate is sourced from PubChem (CID 177093159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).