tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium

C18H27F2NO3S — CID 173025834

IUPACtert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium
SMILESCC(C[C@H](N[S+]([O-])C(C)(C)C)c1cc(F)cc(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C18H27F2NO3S/c1-11(18(5,6)16(22)23)7-15(21-25(24)17(2,3)4)12-8-13(19)10-14(20)9-12/h8-11,15,21H,7H2,1-6H3,(H,22,23)/t11?,15-,25?/m0/s1
InChIKeyJPVPDHDVIMOEJR-BECYFJKCSA-N
MW375.48 g/mol
LogP4.19
Rot. Bonds7

About tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium

tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium (PubChem CID 173025834) has the molecular formula C18H27F2NO3S and a molecular weight of 375.48 g/mol. Its IUPAC name is tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium
PubChem CID173025834
Molecular FormulaC18H27F2NO3S
Molecular Weight375.48 g/mol
Exact Mass375.17
IUPAC Nametert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium
SMILESCC(C[C@H](N[S+]([O-])C(C)(C)C)c1cc(F)cc(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C18H27F2NO3S/c1-11(18(5,6)16(22)23)7-15(21-25(24)17(2,3)4)12-8-13(19)10-14(20)9-12/h8-11,15,21H,7H2,1-6H3,(H,22,23)/t11?,15-,25?/m0/s1
InChIKeyJPVPDHDVIMOEJR-BECYFJKCSA-N
XLogP4.19
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3,5-difluorophenyl)ethyl]amino]-oxidosulfanium
CID 174146305
tert-butyl-[[(1S)-1-(3,5-difluorophenyl)-4-methyl-4-(4-methyl-1,3-dioxetan-2-yl)pentyl]amino]-oxidosulfanium
CID 173465523
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
tert-butyl-[[(1R)-1-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)ethyl]amino]-oxidosulfanium
CID 175200014
2-(3,5-difluorophenyl)-4-methylpentanoic acid
CID 82081315
[1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium
CID 175080777
methyl 3-(3,5-difluorophenyl)-3-(methylamino)propanoate
CID 106534445
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
carboxy-[1-(3,5-difluorophenyl)ethyl]carbamic acid
CID 66955357
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 115351240
(3R)-3-(3,5-difluorophenyl)-3-formamidopropanoic acid
CID 106529006
1-(3,5-difluorophenyl)-3,4,4-trimethylpentan-1-amine
CID 115851616

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium (CID 173025834) is tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium is CC(C[C@H](N[S+]([O-])C(C)(C)C)c1cc(F)cc(F)c1)C(C)(C)C(=O)O.
What is the InChIKey of tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium?
The InChIKey is JPVPDHDVIMOEJR-BECYFJKCSA-N. The full InChI is InChI=1S/C18H27F2NO3S/c1-11(18(5,6)16(22)23)7-15(21-25(24)17(2,3)4)12-8-13(19)10-14(20)9-12/h8-11,15,21H,7H2,1-6H3,(H,22,23)/t11?,15-,25?/m0/s1.
What are the key properties of tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium has a molecular weight of 375.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-4-carboxy-1-(3,5-difluorophenyl)-3,4-dimethylpentyl]amino]-oxidosulfanium is sourced from PubChem (CID 173025834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).