methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate

C27H36FN3O7 — CID 146165356

IUPACmethyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate
SMILESCOC(=O)[C@H](C[C@@H](Nc1ccc(F)cc1)c1ccc(OC)nc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36FN3O7/c1-26(2,3)37-24(33)31(25(34)38-27(4,5)6)21(23(32)36-8)15-20(17-9-14-22(35-7)29-16-17)30-19-12-10-18(28)11-13-19/h9-14,16,20-21,30H,15H2,1-8H3/t20-,21+/m1/s1
InChIKeyQZPUBRXIKFVZHE-RTWAWAEBSA-N
MW533.60 g/mol
LogP5.49
Rot. Bonds8

About methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate

methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate (PubChem CID 146165356) has the molecular formula C27H36FN3O7 and a molecular weight of 533.60 g/mol. Its IUPAC name is methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate
PubChem CID146165356
Molecular FormulaC27H36FN3O7
Molecular Weight533.60 g/mol
Exact Mass533.25
IUPAC Namemethyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate
SMILESCOC(=O)[C@H](C[C@@H](Nc1ccc(F)cc1)c1ccc(OC)nc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36FN3O7/c1-26(2,3)37-24(33)31(25(34)38-27(4,5)6)21(23(32)36-8)15-20(17-9-14-22(35-7)29-16-17)30-19-12-10-18(28)11-13-19/h9-14,16,20-21,30H,15H2,1-8H3/t20-,21+/m1/s1
InChIKeyQZPUBRXIKFVZHE-RTWAWAEBSA-N
XLogP5.49
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate?
The IUPAC name of methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate (CID 146165356) is methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate.
What is the SMILES notation for methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate?
The canonical SMILES for methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate is COC(=O)[C@H](C[C@@H](Nc1ccc(F)cc1)c1ccc(OC)nc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate?
The InChIKey is QZPUBRXIKFVZHE-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H36FN3O7/c1-26(2,3)37-24(33)31(25(34)38-27(4,5)6)21(23(32)36-8)15-20(17-9-14-22(35-7)29-16-17)30-19-12-10-18(28)11-13-19/h9-14,16,20-21,30H,15H2,1-8H3/t20-,21+/m1/s1.
What are the key properties of methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate?
methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate has a molecular weight of 533.60 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluoroanilino)-4-(6-methoxy-3-pyridinyl)butanoate is sourced from PubChem (CID 146165356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).