6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid

C20H33N2O5P — CID 22718004

IUPAC6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid
SMILESCC(C)C(NC(=O)CCc1ccccc1)P(=O)(O)C(C)(CCCCN)C(=O)O
InChIInChI=1S/C20H33N2O5P/c1-15(2)18(22-17(23)12-11-16-9-5-4-6-10-16)28(26,27)20(3,19(24)25)13-7-8-14-21/h4-6,9-10,15,18H,7-8,11-14,21H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyGHNUTXXDSVDCAW-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.96
Rot. Bonds12

About 6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid

6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid (PubChem CID 22718004) has the molecular formula C20H33N2O5P and a molecular weight of 412.47 g/mol. Its IUPAC name is 6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid.

Molecular Properties

Compound Name6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid
PubChem CID22718004
Molecular FormulaC20H33N2O5P
Molecular Weight412.47 g/mol
Exact Mass412.21
IUPAC Name6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid
SMILESCC(C)C(NC(=O)CCc1ccccc1)P(=O)(O)C(C)(CCCCN)C(=O)O
InChIInChI=1S/C20H33N2O5P/c1-15(2)18(22-17(23)12-11-16-9-5-4-6-10-16)28(26,27)20(3,19(24)25)13-7-8-14-21/h4-6,9-10,15,18H,7-8,11-14,21H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyGHNUTXXDSVDCAW-UHFFFAOYSA-N
XLogP2.96
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[hydroxy-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyhexanoic acid
CID 20592162
(2S)-6-amino-2-[hydroxy-[1-(3-phenylpropanoylamino)ethyl]phosphoryl]oxyhexanoic acid
CID 12989019
6-amino-2-[[(1S)-1-[3-(4-aminophenyl)propanoylamino]-2-methylpropyl]-hydroxyphosphoryl]oxyhexanoic acid
CID 20592136
4-amino-N-(1-phenylpropan-2-yl)butanamide;hydrochloride
CID 138397977
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-phenylpropanamide
CID 94514836
N-tert-butyl-4-(3-phenylpropanoylamino)pentanamide
CID 145021408
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
4-phenylbutan-1-amine;4-phenylbutan-2-one
CID 143577690
(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide
CID 118234452
N-(4-bromobutan-2-yl)-3-phenylpropanamide
CID 83178672
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid
CID 10310938

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid?
The IUPAC name of 6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid (CID 22718004) is 6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid.
What is the SMILES notation for 6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid?
The canonical SMILES for 6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid is CC(C)C(NC(=O)CCc1ccccc1)P(=O)(O)C(C)(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid?
The InChIKey is GHNUTXXDSVDCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N2O5P/c1-15(2)18(22-17(23)12-11-16-9-5-4-6-10-16)28(26,27)20(3,19(24)25)13-7-8-14-21/h4-6,9-10,15,18H,7-8,11-14,21H2,1-3H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid?
6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid has a molecular weight of 412.47 g/mol, XLogP of 2.96, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]-2-methylhexanoic acid is sourced from PubChem (CID 22718004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).