methyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate

C18H28F2N2O3 — CID 68608105

IUPACmethyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C18H28F2N2O3/c1-25-18(24)6-4-2-3-5-7-22-12-17(23)16(21)10-13-8-14(19)11-15(20)9-13/h8-9,11,16-17,22-23H,2-7,10,12,21H2,1H3/t16-,17+/m0/s1
InChIKeyYUMVLZWANWNDOF-DLBZAZTESA-N
MW358.43 g/mol
LogP1.91
Rot. Bonds12

About methyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate

methyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate (PubChem CID 68608105) has the molecular formula C18H28F2N2O3 and a molecular weight of 358.43 g/mol. Its IUPAC name is methyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate
PubChem CID68608105
Molecular FormulaC18H28F2N2O3
Molecular Weight358.43 g/mol
Exact Mass358.21
IUPAC Namemethyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C18H28F2N2O3/c1-25-18(24)6-4-2-3-5-7-22-12-17(23)16(21)10-13-8-14(19)11-15(20)9-13/h8-9,11,16-17,22-23H,2-7,10,12,21H2,1H3/t16-,17+/m0/s1
InChIKeyYUMVLZWANWNDOF-DLBZAZTESA-N
XLogP1.91
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.91
H-Bond Donors ≤ 53
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 methyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate?
The IUPAC name of methyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate (CID 68608105) is methyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate is COC(=O)CCCCCCNC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of methyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate?
The InChIKey is YUMVLZWANWNDOF-DLBZAZTESA-N. The full InChI is InChI=1S/C18H28F2N2O3/c1-25-18(24)6-4-2-3-5-7-22-12-17(23)16(21)10-13-8-14(19)11-15(20)9-13/h8-9,11,16-17,22-23H,2-7,10,12,21H2,1H3/t16-,17+/m0/s1.
What are the key properties of methyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate?
methyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate has a molecular weight of 358.43 g/mol, XLogP of 1.91, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]heptanoate is sourced from PubChem (CID 68608105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).