pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate

C19H25N2O4+ — CID 87159945

IUPACpentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCCCCCOC(=O)[C@@H](OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1
InChIInChI=1S/C19H25N2O4/c1-2-3-7-12-24-19(23)18(15-8-5-4-6-9-15)25-17(22)14-21-11-10-16(20)13-21/h4-6,8-11,13,16,18H,2-3,7,12,14,20H2,1H3/q+1/t16?,18-/m0/s1
InChIKeySFASXGMHBJDGDW-DAFXYXGESA-N
MW345.42 g/mol
LogP1.94
Rot. Bonds9

About pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate

pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate (PubChem CID 87159945) has the molecular formula C19H25N2O4+ and a molecular weight of 345.42 g/mol. Its IUPAC name is pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate.

Molecular Properties

Compound Namepentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
PubChem CID87159945
Molecular FormulaC19H25N2O4+
Molecular Weight345.42 g/mol
Exact Mass345.18
IUPAC Namepentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCCCCCOC(=O)[C@@H](OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1
InChIInChI=1S/C19H25N2O4/c1-2-3-7-12-24-19(23)18(15-8-5-4-6-9-15)25-17(22)14-21-11-10-16(20)13-21/h4-6,8-11,13,16,18H,2-3,7,12,14,20H2,1H3/q+1/t16?,18-/m0/s1
InChIKeySFASXGMHBJDGDW-DAFXYXGESA-N
XLogP1.94
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The IUPAC name of pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate (CID 87159945) is pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate.
What is the SMILES notation for pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The canonical SMILES for pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate is CCCCCOC(=O)[C@@H](OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1.
What is the InChIKey of pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The InChIKey is SFASXGMHBJDGDW-DAFXYXGESA-N. The full InChI is InChI=1S/C19H25N2O4/c1-2-3-7-12-24-19(23)18(15-8-5-4-6-9-15)25-17(22)14-21-11-10-16(20)13-21/h4-6,8-11,13,16,18H,2-3,7,12,14,20H2,1H3/q+1/t16?,18-/m0/s1.
What are the key properties of pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate has a molecular weight of 345.42 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate is sourced from PubChem (CID 87159945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).