2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid

C25H32N3O6P — CID 54497698

IUPAC2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid
SMILESCCOP(=O)(CC(Cc1ccccc1)NC(=O)c1ccccc1)N[C@H]1CCCN(CC(=O)O)C1=O
InChIInChI=1S/C25H32N3O6P/c1-2-34-35(33,27-22-14-9-15-28(25(22)32)17-23(29)30)18-21(16-19-10-5-3-6-11-19)26-24(31)20-12-7-4-8-13-20/h3-8,10-13,21-22H,2,9,14-18H2,1H3,(H,26,31)(H,27,33)(H,29,30)/t21?,22-,35?/m0/s1
InChIKeyYAGYHUZYMAQLBD-QKMFVQLZSA-N
MW501.52 g/mol
LogP2.92
Rot. Bonds12

About 2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid

2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid (PubChem CID 54497698) has the molecular formula C25H32N3O6P and a molecular weight of 501.52 g/mol. Its IUPAC name is 2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid
PubChem CID54497698
Molecular FormulaC25H32N3O6P
Molecular Weight501.52 g/mol
Exact Mass501.20
IUPAC Name2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid
SMILESCCOP(=O)(CC(Cc1ccccc1)NC(=O)c1ccccc1)N[C@H]1CCCN(CC(=O)O)C1=O
InChIInChI=1S/C25H32N3O6P/c1-2-34-35(33,27-22-14-9-15-28(25(22)32)17-23(29)30)18-21(16-19-10-5-3-6-11-19)26-24(31)20-12-7-4-8-13-20/h3-8,10-13,21-22H,2,9,14-18H2,1H3,(H,26,31)(H,27,33)(H,29,30)/t21?,22-,35?/m0/s1
InChIKeyYAGYHUZYMAQLBD-QKMFVQLZSA-N
XLogP2.92
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid (CID 54497698) is 2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid is CCOP(=O)(CC(Cc1ccccc1)NC(=O)c1ccccc1)N[C@H]1CCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid?
The InChIKey is YAGYHUZYMAQLBD-QKMFVQLZSA-N. The full InChI is InChI=1S/C25H32N3O6P/c1-2-34-35(33,27-22-14-9-15-28(25(22)32)17-23(29)30)18-21(16-19-10-5-3-6-11-19)26-24(31)20-12-7-4-8-13-20/h3-8,10-13,21-22H,2,9,14-18H2,1H3,(H,26,31)(H,27,33)(H,29,30)/t21?,22-,35?/m0/s1.
What are the key properties of 2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid?
2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid has a molecular weight of 501.52 g/mol, XLogP of 2.92, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid is sourced from PubChem (CID 54497698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).