6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid

C22H45N2O6P — CID 20592152

IUPAC6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](C(C)C)P(=O)(O)OC(CCCCN)C(=O)O
InChIInChI=1S/C22H45N2O6P/c1-4-5-6-7-8-9-10-11-12-16-20(25)24-21(18(2)3)31(28,29)30-19(22(26)27)15-13-14-17-23/h18-19,21H,4-17,23H2,1-3H3,(H,24,25)(H,26,27)(H,28,29)/t19?,21-/m0/s1
InChIKeyZUHUOZLFNLVMFK-QWAKEFERSA-N
MW464.58 g/mol
LogP4.79
Rot. Bonds20

About 6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid

6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid (PubChem CID 20592152) has the molecular formula C22H45N2O6P and a molecular weight of 464.58 g/mol. Its IUPAC name is 6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
PubChem CID20592152
Molecular FormulaC22H45N2O6P
Molecular Weight464.58 g/mol
Exact Mass464.30
IUPAC Name6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](C(C)C)P(=O)(O)OC(CCCCN)C(=O)O
InChIInChI=1S/C22H45N2O6P/c1-4-5-6-7-8-9-10-11-12-16-20(25)24-21(18(2)3)31(28,29)30-19(22(26)27)15-13-14-17-23/h18-19,21H,4-17,23H2,1-3H3,(H,24,25)(H,26,27)(H,28,29)/t19?,21-/m0/s1
InChIKeyZUHUOZLFNLVMFK-QWAKEFERSA-N
XLogP4.79
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.79
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'}

Analyze 6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
CID 20592136
6-amino-2-[[[1-(heptanoylamino)-2-methylpropyl]-hydroxyphosphoryl]methyl]hexanoic acid
CID 142050053
N-(6-aminohexan-2-yl)octanamide
CID 123172105
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
8-amino-N-[1-(8-aminooctanoylamino)octyl]octanamide
CID 18787747
(2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid
CID 175737200
(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 87876051
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid?
The IUPAC name of 6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid (CID 20592152) is 6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid.
What is the SMILES notation for 6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid?
The canonical SMILES for 6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid is CCCCCCCCCCCC(=O)N[C@H](C(C)C)P(=O)(O)OC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid?
The InChIKey is ZUHUOZLFNLVMFK-QWAKEFERSA-N. The full InChI is InChI=1S/C22H45N2O6P/c1-4-5-6-7-8-9-10-11-12-16-20(25)24-21(18(2)3)31(28,29)30-19(22(26)27)15-13-14-17-23/h18-19,21H,4-17,23H2,1-3H3,(H,24,25)(H,26,27)(H,28,29)/t19?,21-/m0/s1.
What are the key properties of 6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid?
6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid has a molecular weight of 464.58 g/mol, XLogP of 4.79, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[(1S)-1-(dodecanoylamino)-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid is sourced from PubChem (CID 20592152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).