2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid

C13H16NO6P — CID 70068983

IUPAC2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid
SMILESNC(=CC(=O)C(Cc1ccccc1)CP(=O)(O)O)C(=O)O
InChIInChI=1S/C13H16NO6P/c14-11(13(16)17)7-12(15)10(8-21(18,19)20)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8,14H2,(H,16,17)(H2,18,19,20)
InChIKeyBUPXBZPMWRKAFL-UHFFFAOYSA-N
MW313.25 g/mol
LogP0.52
Rot. Bonds7

About 2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid

2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid (PubChem CID 70068983) has the molecular formula C13H16NO6P and a molecular weight of 313.25 g/mol. Its IUPAC name is 2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid.

Molecular Properties

Compound Name2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid
PubChem CID70068983
Molecular FormulaC13H16NO6P
Molecular Weight313.25 g/mol
Exact Mass313.07
IUPAC Name2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid
SMILESNC(=CC(=O)C(Cc1ccccc1)CP(=O)(O)O)C(=O)O
InChIInChI=1S/C13H16NO6P/c14-11(13(16)17)7-12(15)10(8-21(18,19)20)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8,14H2,(H,16,17)(H2,18,19,20)
InChIKeyBUPXBZPMWRKAFL-UHFFFAOYSA-N
XLogP0.52
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid
CID 70093301
3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid
CID 70066933
(4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid
CID 67918808
2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid
CID 11065160
[(7R)-2,7-diamino-6-oxo-8-phenyloctyl]phosphonic acid
CID 70545488
4-amino-2-benzylbutanoic acid
CID 16679765
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
[(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid
CID 87272137
2-benzylheptanediamide
CID 154384370
(2R)-1-phenylpropan-2-amine;phosphoric acid
CID 76961595
2-benzyl-3-[formyl(hydroxy)amino]propanamide
CID 87592529
(2S)-2-[[4-(aminomethyl)phenyl]methyl]-3-[[(1R)-1-amino-3-phenylpropyl]-hydroxyphosphoryl]propanoic acid
CID 78333422

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid?
The IUPAC name of 2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid (CID 70068983) is 2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid.
What is the SMILES notation for 2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid?
The canonical SMILES for 2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid is NC(=CC(=O)C(Cc1ccccc1)CP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid?
The InChIKey is BUPXBZPMWRKAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO6P/c14-11(13(16)17)7-12(15)10(8-21(18,19)20)6-9-4-2-1-3-5-9/h1-5,7,10H,6,8,14H2,(H,16,17)(H2,18,19,20).
What are the key properties of 2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid?
2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid has a molecular weight of 313.25 g/mol, XLogP of 0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid is sourced from PubChem (CID 70068983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).