2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid

C12H25N2O6P — CID 20592124

IUPAC2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid
SMILESCC(=O)N[C@H](C(C)C)P(=O)(O)OC(CCCCN)C(=O)O
InChIInChI=1S/C12H25N2O6P/c1-8(2)11(14-9(3)15)21(18,19)20-10(12(16)17)6-4-5-7-13/h8,10-11H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)/t10?,11-/m0/s1
InChIKeyXYKGHBCYBABTCK-DTIOYNMSSA-N
MW324.31 g/mol
LogP0.89
Rot. Bonds10

About 2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid

2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid (PubChem CID 20592124) has the molecular formula C12H25N2O6P and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid
PubChem CID20592124
Molecular FormulaC12H25N2O6P
Molecular Weight324.31 g/mol
Exact Mass324.15
IUPAC Name2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid
SMILESCC(=O)N[C@H](C(C)C)P(=O)(O)OC(CCCCN)C(=O)O
InChIInChI=1S/C12H25N2O6P/c1-8(2)11(14-9(3)15)21(18,19)20-10(12(16)17)6-4-5-7-13/h8,10-11H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)/t10?,11-/m0/s1
InChIKeyXYKGHBCYBABTCK-DTIOYNMSSA-N
XLogP0.89
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
CID 20592152
6-amino-2-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid
CID 20592162
6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
CID 20592136
(2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid
CID 12989019
(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976
2-acetamido-6-aminohexanoic acid;2-aminoacetic acid
CID 174935142
6-amino-2-[hydroxy-[oxan-4-yl-(3-phenylpropanoylamino)methyl]phosphoryl]oxyhexanoic acid
CID 22717925
amino 2-acetamido-6-aminohexanoate
CID 89268103
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-sulfanylpropanoic acid
CID 102595279
2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid
CID 4646439
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 102073607
5-amino-2-methoxypentanoic acid;hydrochloride
CID 160515650

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid?
The IUPAC name of 2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid (CID 20592124) is 2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid.
What is the SMILES notation for 2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid?
The canonical SMILES for 2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid is CC(=O)N[C@H](C(C)C)P(=O)(O)OC(CCCCN)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid?
The InChIKey is XYKGHBCYBABTCK-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H25N2O6P/c1-8(2)11(14-9(3)15)21(18,19)20-10(12(16)17)6-4-5-7-13/h8,10-11H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)/t10?,11-/m0/s1.
What are the key properties of 2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid?
2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid has a molecular weight of 324.31 g/mol, XLogP of 0.89, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-acetamido-2-methylpropyl]-hydroxyphosphoryl]oxy-6-aminohexanoic acid is sourced from PubChem (CID 20592124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).