[(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid

C21H36N2O5 — CID 175449453

IUPAC[(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid
SMILESCOCCCOc1cc(CC[C@@H](CC(C)(C)NC(=O)O)C(C)C)cnc1OC
InChIInChI=1S/C21H36N2O5/c1-15(2)17(13-21(3,4)23-20(24)25)9-8-16-12-18(19(27-6)22-14-16)28-11-7-10-26-5/h12,14-15,17,23H,7-11,13H2,1-6H3,(H,24,25)/t17-/m0/s1
InChIKeyFKLIQPLLZOXUDJ-KRWDZBQOSA-N
MW396.53 g/mol
LogP4.15
Rot. Bonds13

About [(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid

[(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid (PubChem CID 175449453) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is [(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid
PubChem CID175449453
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Name[(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid
SMILESCOCCCOc1cc(CC[C@@H](CC(C)(C)NC(=O)O)C(C)C)cnc1OC
InChIInChI=1S/C21H36N2O5/c1-15(2)17(13-21(3,4)23-20(24)25)9-8-16-12-18(19(27-6)22-14-16)28-11-7-10-26-5/h12,14-15,17,23H,7-11,13H2,1-6H3,(H,24,25)/t17-/m0/s1
InChIKeyFKLIQPLLZOXUDJ-KRWDZBQOSA-N
XLogP4.15
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid?
The IUPAC name of [(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid (CID 175449453) is [(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid?
The canonical SMILES for [(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid is COCCCOc1cc(CC[C@@H](CC(C)(C)NC(=O)O)C(C)C)cnc1OC.
What is the InChIKey of [(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid?
The InChIKey is FKLIQPLLZOXUDJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-15(2)17(13-21(3,4)23-20(24)25)9-8-16-12-18(19(27-6)22-14-16)28-11-7-10-26-5/h12,14-15,17,23H,7-11,13H2,1-6H3,(H,24,25)/t17-/m0/s1.
What are the key properties of [(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid?
[(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid has a molecular weight of 396.53 g/mol, XLogP of 4.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[2-[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]ethyl]-2,5-dimethylhexan-2-yl]carbamic acid is sourced from PubChem (CID 175449453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).