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

C24H31FN2O7S — CID 154682382

IUPACbenzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(CCOCCCF)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H31FN2O7S/c1-3-19(2)23(24(28)34-18-20-10-5-4-6-11-20)26(15-17-33-16-9-14-25)35(31,32)22-13-8-7-12-21(22)27(29)30/h4-8,10-13,19,23H,3,9,14-18H2,1-2H3/t19-,23-/m0/s1
InChIKeyYSSAPDPQKJQOSD-CVDCTZTESA-N
MW510.58 g/mol
LogP4.12
Rot. Bonds15

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

benzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate (PubChem CID 154682382) has the molecular formula C24H31FN2O7S and a molecular weight of 510.58 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate
PubChem CID154682382
Molecular FormulaC24H31FN2O7S
Molecular Weight510.58 g/mol
Exact Mass510.18
IUPAC Namebenzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(CCOCCCF)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H31FN2O7S/c1-3-19(2)23(24(28)34-18-20-10-5-4-6-11-20)26(15-17-33-16-9-14-25)35(31,32)22-13-8-7-12-21(22)27(29)30/h4-8,10-13,19,23H,3,9,14-18H2,1-2H3/t19-,23-/m0/s1
InChIKeyYSSAPDPQKJQOSD-CVDCTZTESA-N
XLogP4.12
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 54.12
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-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate?
The IUPAC name of benzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate (CID 154682382) is benzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate?
The canonical SMILES for benzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCc1ccccc1)N(CCOCCCF)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of benzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate?
The InChIKey is YSSAPDPQKJQOSD-CVDCTZTESA-N. The full InChI is InChI=1S/C24H31FN2O7S/c1-3-19(2)23(24(28)34-18-20-10-5-4-6-11-20)26(15-17-33-16-9-14-25)35(31,32)22-13-8-7-12-21(22)27(29)30/h4-8,10-13,19,23H,3,9,14-18H2,1-2H3/t19-,23-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate?
benzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate has a molecular weight of 510.58 g/mol, XLogP of 4.12, 15 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-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate is sourced from PubChem (CID 154682382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).