tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate

C26H45FN2O9 — CID 10554644

IUPACtert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
SMILESCC(C)[C@@H](C(=O)N(C(=O)OC(C)(C)C)C(F)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H45FN2O9/c1-15(2)16(28(20(32)36-24(6,7)8)21(33)37-25(9,10)11)18(30)29(22(34)38-26(12,13)14)17(27)19(31)35-23(3,4)5/h15-17H,1-14H3/t16-,17?/m0/s1
InChIKeyAHLJSEPZHRZULT-BHWOMJMDSA-N
MW548.65 g/mol
LogP5.58
Rot. Bonds5

About tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate

tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate (PubChem CID 10554644) has the molecular formula C26H45FN2O9 and a molecular weight of 548.65 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
PubChem CID10554644
Molecular FormulaC26H45FN2O9
Molecular Weight548.65 g/mol
Exact Mass548.31
IUPAC Nametert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
SMILESCC(C)[C@@H](C(=O)N(C(=O)OC(C)(C)C)C(F)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H45FN2O9/c1-15(2)16(28(20(32)36-24(6,7)8)21(33)37-25(9,10)11)18(30)29(22(34)38-26(12,13)14)17(27)19(31)35-23(3,4)5/h15-17H,1-14H3/t16-,17?/m0/s1
InChIKeyAHLJSEPZHRZULT-BHWOMJMDSA-N
XLogP5.58
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 55.58
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-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
CID 102120259
tert-butyl 2-fluoropropanoate
CID 91554233
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoate
CID 101154678
methyl (2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoate
CID 57327500
methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
CID 22806266
tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate
CID 87312675
tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 171904778
tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 22881819
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate?
The IUPAC name of tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate (CID 10554644) is tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate is CC(C)[C@@H](C(=O)N(C(=O)OC(C)(C)C)C(F)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate?
The InChIKey is AHLJSEPZHRZULT-BHWOMJMDSA-N. The full InChI is InChI=1S/C26H45FN2O9/c1-15(2)16(28(20(32)36-24(6,7)8)21(33)37-25(9,10)11)18(30)29(22(34)38-26(12,13)14)17(27)19(31)35-23(3,4)5/h15-17H,1-14H3/t16-,17?/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate?
tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate has a molecular weight of 548.65 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate is sourced from PubChem (CID 10554644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).