ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate

C25H43FN2O9 — CID 102120259

IUPACethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
SMILESCCOC(=O)[C@H](F)N(C(=O)OC(C)(C)C)C(=O)[C@H](CC(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H43FN2O9/c1-13-34-19(30)17(26)28(22(33)37-25(10,11)12)18(29)16(14-15(2)3)27(20(31)35-23(4,5)6)21(32)36-24(7,8)9/h15-17H,13-14H2,1-12H3/t16-,17+/m0/s1
InChIKeyFSURYMSCBPTMII-DLBZAZTESA-N
MW534.62 g/mol
LogP5.20
Rot. Bonds7

About ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate

ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate (PubChem CID 102120259) has the molecular formula C25H43FN2O9 and a molecular weight of 534.62 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
PubChem CID102120259
Molecular FormulaC25H43FN2O9
Molecular Weight534.62 g/mol
Exact Mass534.30
IUPAC Nameethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
SMILESCCOC(=O)[C@H](F)N(C(=O)OC(C)(C)C)C(=O)[C@H](CC(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H43FN2O9/c1-13-34-19(30)17(26)28(22(33)37-25(10,11)12)18(29)16(14-15(2)3)27(20(31)35-23(4,5)6)21(32)36-24(7,8)9/h15-17H,13-14H2,1-12H3/t16-,17+/m0/s1
InChIKeyFSURYMSCBPTMII-DLBZAZTESA-N
XLogP5.20
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethoxypropanoate
CID 12968906
tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
CID 10554644
ethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate
CID 59883076
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluoro-6-hydroxyhex-4-enoate
CID 72586938
ethyl (E)-7-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-difluorohept-4-enoate
CID 59883060
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
7-O-tert-butyl 1-O-ethyl (2R,6S)-2-amino-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanedioate
CID 11328976
7-O-tert-butyl 1-O-ethyl (6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxyheptanedioate
CID 101202390
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate
CID 23567010
tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-methylcarbamate
CID 154001260
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxy-4-methylhexanoate
CID 101425111

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate (CID 102120259) is ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate is CCOC(=O)[C@H](F)N(C(=O)OC(C)(C)C)C(=O)[C@H](CC(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate?
The InChIKey is FSURYMSCBPTMII-DLBZAZTESA-N. The full InChI is InChI=1S/C25H43FN2O9/c1-13-34-19(30)17(26)28(22(33)37-25(10,11)12)18(29)16(14-15(2)3)27(20(31)35-23(4,5)6)21(32)36-24(7,8)9/h15-17H,13-14H2,1-12H3/t16-,17+/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate?
ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate has a molecular weight of 534.62 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate is sourced from PubChem (CID 102120259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).