3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid

C14H20NO6P — CID 70093301

IUPAC3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid
SMILESCC(C(=O)O)C(N)C(=O)C(Cc1ccccc1)CP(=O)(O)O
InChIInChI=1S/C14H20NO6P/c1-9(14(17)18)12(15)13(16)11(8-22(19,20)21)7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8,15H2,1H3,(H,17,18)(H2,19,20,21)
InChIKeyRPZGMIGXNNQAEB-UHFFFAOYSA-N
MW329.29 g/mol
LogP0.64
Rot. Bonds8

About 3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid

3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid (PubChem CID 70093301) has the molecular formula C14H20NO6P and a molecular weight of 329.29 g/mol. Its IUPAC name is 3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid.

Molecular Properties

Compound Name3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid
PubChem CID70093301
Molecular FormulaC14H20NO6P
Molecular Weight329.29 g/mol
Exact Mass329.10
IUPAC Name3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid
SMILESCC(C(=O)O)C(N)C(=O)C(Cc1ccccc1)CP(=O)(O)O
InChIInChI=1S/C14H20NO6P/c1-9(14(17)18)12(15)13(16)11(8-22(19,20)21)7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8,15H2,1H3,(H,17,18)(H2,19,20,21)
InChIKeyRPZGMIGXNNQAEB-UHFFFAOYSA-N
XLogP0.64
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-phenylpropan-2-amine;phosphoric acid
CID 76961595
2-amino-5-benzyl-4-oxo-6-phosphonohex-2-enoic acid
CID 70068983
3-[(2-benzyl-3-phosphonopropanoyl)amino]-2-hydroxypropanoic acid
CID 70066933
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
2-[(3-hydroxyphenyl)methyl]-3-phosphonopropanoic acid
CID 11065160
acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
CID 67782455
(3R)-2,3-dimethyl-4-phenylbutanamide
CID 140571501
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
2-benzyl-4-methylpentanoic acid
CID 15416243
2-methyl-3-(1-phenylpropan-2-ylamino)butanoic acid
CID 79398614
(2S)-2-amino-3-hydroxypropanoic acid;1-phenylpropan-2-amine
CID 66730568
(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid
CID 10401284

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid?
The IUPAC name of 3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid (CID 70093301) is 3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid.
What is the SMILES notation for 3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid?
The canonical SMILES for 3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid is CC(C(=O)O)C(N)C(=O)C(Cc1ccccc1)CP(=O)(O)O.
What is the InChIKey of 3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid?
The InChIKey is RPZGMIGXNNQAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO6P/c1-9(14(17)18)12(15)13(16)11(8-22(19,20)21)7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8,15H2,1H3,(H,17,18)(H2,19,20,21).
What are the key properties of 3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid?
3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid has a molecular weight of 329.29 g/mol, XLogP of 0.64, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-benzyl-2-methyl-4-oxo-6-phosphonohexanoic acid is sourced from PubChem (CID 70093301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).