2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid

C19H26F2N2O4S — CID 86584843

IUPAC2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid
SMILESCCCCOC(=O)N1C[C@H](S)C[C@H]1CN(CC(=O)O)Cc1cc(F)ccc1F
InChIInChI=1S/C19H26F2N2O4S/c1-2-3-6-27-19(26)23-11-16(28)8-15(23)10-22(12-18(24)25)9-13-7-14(20)4-5-17(13)21/h4-5,7,15-16,28H,2-3,6,8-12H2,1H3,(H,24,25)/t15-,16+/m0/s1
InChIKeyLKNGMLAJOWJLCN-JKSUJKDBSA-N
MW416.49 g/mol
LogP3.16
Rot. Bonds9

About 2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid

2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid (PubChem CID 86584843) has the molecular formula C19H26F2N2O4S and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid
PubChem CID86584843
Molecular FormulaC19H26F2N2O4S
Molecular Weight416.49 g/mol
Exact Mass416.16
IUPAC Name2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid
SMILESCCCCOC(=O)N1C[C@H](S)C[C@H]1CN(CC(=O)O)Cc1cc(F)ccc1F
InChIInChI=1S/C19H26F2N2O4S/c1-2-3-6-27-19(26)23-11-16(28)8-15(23)10-22(12-18(24)25)9-13-7-14(20)4-5-17(13)21/h4-5,7,15-16,28H,2-3,6,8-12H2,1H3,(H,24,25)/t15-,16+/m0/s1
InChIKeyLKNGMLAJOWJLCN-JKSUJKDBSA-N
XLogP3.16
TPSA70.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid (CID 86584843) is 2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid is CCCCOC(=O)N1C[C@H](S)C[C@H]1CN(CC(=O)O)Cc1cc(F)ccc1F.
What is the InChIKey of 2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid?
The InChIKey is LKNGMLAJOWJLCN-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26F2N2O4S/c1-2-3-6-27-19(26)23-11-16(28)8-15(23)10-22(12-18(24)25)9-13-7-14(20)4-5-17(13)21/h4-5,7,15-16,28H,2-3,6,8-12H2,1H3,(H,24,25)/t15-,16+/m0/s1.
What are the key properties of 2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid?
2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid has a molecular weight of 416.49 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-1-butoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methyl-[(2,5-difluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 86584843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).