benzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate

C29H36F2N2O8 — CID 25034375

IUPACbenzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CC[C@H](C[N+](=O)[O-])c1cccc(F)c1F)C(=O)OCc1ccccc1
InChIInChI=1S/C29H36F2N2O8/c1-28(2,3)40-26(35)33(27(36)41-29(4,5)6)23(25(34)39-18-19-11-8-7-9-12-19)16-15-20(17-32(37)38)21-13-10-14-22(30)24(21)31/h7-14,20,23H,15-18H2,1-6H3/t20-,23-/m1/s1
InChIKeyYDRLNJKQTLSPGI-NFBKMPQASA-N
MW578.61 g/mol
LogP6.39
Rot. Bonds10

About benzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate

benzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate (PubChem CID 25034375) has the molecular formula C29H36F2N2O8 and a molecular weight of 578.61 g/mol. Its IUPAC name is benzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate.

Molecular Properties

Compound Namebenzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate
PubChem CID25034375
Molecular FormulaC29H36F2N2O8
Molecular Weight578.61 g/mol
Exact Mass578.24
IUPAC Namebenzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CC[C@H](C[N+](=O)[O-])c1cccc(F)c1F)C(=O)OCc1ccccc1
InChIInChI=1S/C29H36F2N2O8/c1-28(2,3)40-26(35)33(27(36)41-29(4,5)6)23(25(34)39-18-19-11-8-7-9-12-19)16-15-20(17-32(37)38)21-13-10-14-22(30)24(21)31/h7-14,20,23H,15-18H2,1-6H3/t20-,23-/m1/s1
InChIKeyYDRLNJKQTLSPGI-NFBKMPQASA-N
XLogP6.39
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate?
The IUPAC name of benzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate (CID 25034375) is benzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate.
What is the SMILES notation for benzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate?
The canonical SMILES for benzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H](CC[C@H](C[N+](=O)[O-])c1cccc(F)c1F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate?
The InChIKey is YDRLNJKQTLSPGI-NFBKMPQASA-N. The full InChI is InChI=1S/C29H36F2N2O8/c1-28(2,3)40-26(35)33(27(36)41-29(4,5)6)23(25(34)39-18-19-11-8-7-9-12-19)16-15-20(17-32(37)38)21-13-10-14-22(30)24(21)31/h7-14,20,23H,15-18H2,1-6H3/t20-,23-/m1/s1.
What are the key properties of benzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate?
benzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate has a molecular weight of 578.61 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2,3-difluorophenyl)-6-nitrohexanoate is sourced from PubChem (CID 25034375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).