[(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid

C17H33N2O4P — CID 141315633

IUPAC[(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid
SMILESCCN(CC)[C@@H]1CC(P(=O)(O)O)=CC[C@@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C17H33N2O4P/c1-6-19(7-2)17-11-14(24(21,22)23)8-9-15(17)16(10-12(3)4)18-13(5)20/h8,12,15-17H,6-7,9-11H2,1-5H3,(H,18,20)(H2,21,22,23)/t15-,16+,17-/m1/s1
InChIKeyPNDVMFWQPAYNRP-IXDOHACOSA-N
MW360.44 g/mol
LogP2.72
Rot. Bonds8

About [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid

[(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid (PubChem CID 141315633) has the molecular formula C17H33N2O4P and a molecular weight of 360.44 g/mol. Its IUPAC name is [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid.

Molecular Properties

Compound Name[(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid
PubChem CID141315633
Molecular FormulaC17H33N2O4P
Molecular Weight360.44 g/mol
Exact Mass360.22
IUPAC Name[(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid
SMILESCCN(CC)[C@@H]1CC(P(=O)(O)O)=CC[C@@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C17H33N2O4P/c1-6-19(7-2)17-11-14(24(21,22)23)8-9-15(17)16(10-12(3)4)18-13(5)20/h8,12,15-17H,6-7,9-11H2,1-5H3,(H,18,20)(H2,21,22,23)/t15-,16+,17-/m1/s1
InChIKeyPNDVMFWQPAYNRP-IXDOHACOSA-N
XLogP2.72
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid?
The IUPAC name of [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid (CID 141315633) is [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid.
What is the SMILES notation for [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid?
The canonical SMILES for [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid is CCN(CC)[C@@H]1CC(P(=O)(O)O)=CC[C@@H]1[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid?
The InChIKey is PNDVMFWQPAYNRP-IXDOHACOSA-N. The full InChI is InChI=1S/C17H33N2O4P/c1-6-19(7-2)17-11-14(24(21,22)23)8-9-15(17)16(10-12(3)4)18-13(5)20/h8,12,15-17H,6-7,9-11H2,1-5H3,(H,18,20)(H2,21,22,23)/t15-,16+,17-/m1/s1.
What are the key properties of [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid?
[(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid has a molecular weight of 360.44 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-4-[(1S)-1-acetamido-3-methylbutyl]-5-(diethylamino)cyclohexen-1-yl]phosphonic acid is sourced from PubChem (CID 141315633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).