5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate

C28H43N3O8 — CID 90898102

IUPAC5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate
SMILESCCOC(=O)[C@@](CCC(=O)OC(C)(C)C)(N1CCN(C(=O)OCc2ccccc2)CC1)N(C=O)OC(C)(C)C
InChIInChI=1S/C28H43N3O8/c1-8-36-24(34)28(31(21-32)39-27(5,6)7,15-14-23(33)38-26(2,3)4)30-18-16-29(17-19-30)25(35)37-20-22-12-10-9-11-13-22/h9-13,21H,8,14-20H2,1-7H3/t28-/m0/s1
InChIKeyGMWOSSYJRMNIDO-NDEPHWFRSA-N
MW549.67 g/mol
LogP3.51
Rot. Bonds11

About 5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate

5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate (PubChem CID 90898102) has the molecular formula C28H43N3O8 and a molecular weight of 549.67 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate
PubChem CID90898102
Molecular FormulaC28H43N3O8
Molecular Weight549.67 g/mol
Exact Mass549.31
IUPAC Name5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate
SMILESCCOC(=O)[C@@](CCC(=O)OC(C)(C)C)(N1CCN(C(=O)OCc2ccccc2)CC1)N(C=O)OC(C)(C)C
InChIInChI=1S/C28H43N3O8/c1-8-36-24(34)28(31(21-32)39-27(5,6)7,15-14-23(33)38-26(2,3)4)30-18-16-29(17-19-30)25(35)37-20-22-12-10-9-11-13-22/h9-13,21H,8,14-20H2,1-7H3/t28-/m0/s1
InChIKeyGMWOSSYJRMNIDO-NDEPHWFRSA-N
XLogP3.51
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
CID 159098359
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 122428094
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate
CID 169158850
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate
CID 172575946
benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate
CID 172576308
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate
CID 122461734
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate (CID 90898102) is 5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate is CCOC(=O)[C@@](CCC(=O)OC(C)(C)C)(N1CCN(C(=O)OCc2ccccc2)CC1)N(C=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate?
The InChIKey is GMWOSSYJRMNIDO-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H43N3O8/c1-8-36-24(34)28(31(21-32)39-27(5,6)7,15-14-23(33)38-26(2,3)4)30-18-16-29(17-19-30)25(35)37-20-22-12-10-9-11-13-22/h9-13,21H,8,14-20H2,1-7H3/t28-/m0/s1.
What are the key properties of 5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate?
5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate has a molecular weight of 549.67 g/mol, XLogP of 3.51, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-ethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-2-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanedioate is sourced from PubChem (CID 90898102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).