methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate

C21H32FNO3 — CID 59082329

IUPACmethyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate
SMILESCCCCCCCN(Cc1cc(C)ccc1F)C(=O)[C@@H](C)CC(=O)OC
InChIInChI=1S/C21H32FNO3/c1-5-6-7-8-9-12-23(21(25)17(3)14-20(24)26-4)15-18-13-16(2)10-11-19(18)22/h10-11,13,17H,5-9,12,14-15H2,1-4H3/t17-/m0/s1
InChIKeyWXUHWLLUVJCVTB-KRWDZBQOSA-N
MW365.49 g/mol
LogP4.63
Rot. Bonds11

About methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate

methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate (PubChem CID 59082329) has the molecular formula C21H32FNO3 and a molecular weight of 365.49 g/mol. Its IUPAC name is methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate
PubChem CID59082329
Molecular FormulaC21H32FNO3
Molecular Weight365.49 g/mol
Exact Mass365.24
IUPAC Namemethyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate
SMILESCCCCCCCN(Cc1cc(C)ccc1F)C(=O)[C@@H](C)CC(=O)OC
InChIInChI=1S/C21H32FNO3/c1-5-6-7-8-9-12-23(21(25)17(3)14-20(24)26-4)15-18-13-16(2)10-11-19(18)22/h10-11,13,17H,5-9,12,14-15H2,1-4H3/t17-/m0/s1
InChIKeyWXUHWLLUVJCVTB-KRWDZBQOSA-N
XLogP4.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate (CID 59082329) is methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate is CCCCCCCN(Cc1cc(C)ccc1F)C(=O)[C@@H](C)CC(=O)OC.
What is the InChIKey of methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate?
The InChIKey is WXUHWLLUVJCVTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32FNO3/c1-5-6-7-8-9-12-23(21(25)17(3)14-20(24)26-4)15-18-13-16(2)10-11-19(18)22/h10-11,13,17H,5-9,12,14-15H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate?
methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate has a molecular weight of 365.49 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[(2-fluoro-5-methylphenyl)methyl-heptylamino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 59082329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).