2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid

C16H22NO8P — CID 89085883

IUPAC2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid
SMILESO=C[C@H](CCC(=O)O)NP(=O)(O)OCC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22NO8P/c18-10-14(8-9-15(19)20)17-26(23,24)25-11-13(16(21)22)7-6-12-4-2-1-3-5-12/h1-5,10,13-14H,6-9,11H2,(H,19,20)(H,21,22)(H2,17,23,24)/t13?,14-/m0/s1
InChIKeyOPUXGPNZXIVKAO-KZUDCZAMSA-N
MW387.33 g/mol
LogP1.46
Rot. Bonds13

About 2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid

2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid (PubChem CID 89085883) has the molecular formula C16H22NO8P and a molecular weight of 387.33 g/mol. Its IUPAC name is 2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid
PubChem CID89085883
Molecular FormulaC16H22NO8P
Molecular Weight387.33 g/mol
Exact Mass387.11
IUPAC Name2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid
SMILESO=C[C@H](CCC(=O)O)NP(=O)(O)OCC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22NO8P/c18-10-14(8-9-15(19)20)17-26(23,24)25-11-13(16(21)22)7-6-12-4-2-1-3-5-12/h1-5,10,13-14H,6-9,11H2,(H,19,20)(H,21,22)(H2,17,23,24)/t13?,14-/m0/s1
InChIKeyOPUXGPNZXIVKAO-KZUDCZAMSA-N
XLogP1.46
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid?
The IUPAC name of 2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid (CID 89085883) is 2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid?
The canonical SMILES for 2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid is O=C[C@H](CCC(=O)O)NP(=O)(O)OCC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid?
The InChIKey is OPUXGPNZXIVKAO-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H22NO8P/c18-10-14(8-9-15(19)20)17-26(23,24)25-11-13(16(21)22)7-6-12-4-2-1-3-5-12/h1-5,10,13-14H,6-9,11H2,(H,19,20)(H,21,22)(H2,17,23,24)/t13?,14-/m0/s1.
What are the key properties of 2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid?
2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid has a molecular weight of 387.33 g/mol, XLogP of 1.46, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-hydroxyphosphoryl]oxymethyl]-4-phenylbutanoic acid is sourced from PubChem (CID 89085883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).