benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate

C23H29FN2O7S — CID 162040311

IUPACbenzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(CCOCCF)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H29FN2O7S/c1-3-18(2)22(23(27)33-17-19-9-5-4-6-10-19)25(14-16-32-15-13-24)34(30,31)21-12-8-7-11-20(21)26(28)29/h4-12,18,22H,3,13-17H2,1-2H3/t18-,22-/m0/s1
InChIKeyYXENXHFPUVJYDW-AVRDEDQJSA-N
MW496.56 g/mol
LogP3.73
Rot. Bonds14

About benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate

benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate (PubChem CID 162040311) has the molecular formula C23H29FN2O7S and a molecular weight of 496.56 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate
PubChem CID162040311
Molecular FormulaC23H29FN2O7S
Molecular Weight496.56 g/mol
Exact Mass496.17
IUPAC Namebenzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(CCOCCF)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H29FN2O7S/c1-3-18(2)22(23(27)33-17-19-9-5-4-6-10-19)25(14-16-32-15-13-24)34(30,31)21-12-8-7-11-20(21)26(28)29/h4-12,18,22H,3,13-17H2,1-2H3/t18-,22-/m0/s1
InChIKeyYXENXHFPUVJYDW-AVRDEDQJSA-N
XLogP3.73
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate?
The IUPAC name of benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate (CID 162040311) is benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate?
The canonical SMILES for benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(CCOCCF)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate?
The InChIKey is YXENXHFPUVJYDW-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H29FN2O7S/c1-3-18(2)22(23(27)33-17-19-9-5-4-6-10-19)25(14-16-32-15-13-24)34(30,31)21-12-8-7-11-20(21)26(28)29/h4-12,18,22H,3,13-17H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate?
benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate has a molecular weight of 496.56 g/mol, XLogP of 3.73, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[2-(2-fluoroethoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate is sourced from PubChem (CID 162040311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).