diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate

C24H42N2O9 — CID 90327017

IUPACdiethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](NC(=O)OC(C)(C)C)[C@@H](NC(C)=O)[C@H](OC(CC)CC)[C@H]1O
InChIInChI=1S/C24H42N2O9/c1-9-15(10-2)34-18-17(25-14(5)27)16(26-22(31)35-23(6,7)8)13-24(19(18)28,20(29)32-11-3)21(30)33-12-4/h15-19,28H,9-13H2,1-8H3,(H,25,27)(H,26,31)/t16-,17+,18-,19+/m0/s1
InChIKeyNPKBADQZLAHCFN-ZSYWTGECSA-N
MW502.61 g/mol
LogP1.84
Rot. Bonds10

About diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate

diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate (PubChem CID 90327017) has the molecular formula C24H42N2O9 and a molecular weight of 502.61 g/mol. Its IUPAC name is diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate
PubChem CID90327017
Molecular FormulaC24H42N2O9
Molecular Weight502.61 g/mol
Exact Mass502.29
IUPAC Namediethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H](NC(=O)OC(C)(C)C)[C@@H](NC(C)=O)[C@H](OC(CC)CC)[C@H]1O
InChIInChI=1S/C24H42N2O9/c1-9-15(10-2)34-18-17(25-14(5)27)16(26-22(31)35-23(6,7)8)13-24(19(18)28,20(29)32-11-3)21(30)33-12-4/h15-19,28H,9-13H2,1-8H3,(H,25,27)(H,26,31)/t16-,17+,18-,19+/m0/s1
InChIKeyNPKBADQZLAHCFN-ZSYWTGECSA-N
XLogP1.84
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate (CID 90327017) is diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H](NC(=O)OC(C)(C)C)[C@@H](NC(C)=O)[C@H](OC(CC)CC)[C@H]1O.
What is the InChIKey of diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate?
The InChIKey is NPKBADQZLAHCFN-ZSYWTGECSA-N. The full InChI is InChI=1S/C24H42N2O9/c1-9-15(10-2)34-18-17(25-14(5)27)16(26-22(31)35-23(6,7)8)13-24(19(18)28,20(29)32-11-3)21(30)33-12-4/h15-19,28H,9-13H2,1-8H3,(H,25,27)(H,26,31)/t16-,17+,18-,19+/m0/s1.
What are the key properties of diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate?
diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate has a molecular weight of 502.61 g/mol, XLogP of 1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 90327017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).