4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate

C26H38N2O9 — CID 71052828

IUPAC4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
SMILESCCOC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H38N2O9/c1-8-34-23(32)19(15-21(30)37-26(5,6)7)27-22(31)18(14-20(29)36-25(2,3)4)28-24(33)35-16-17-12-10-9-11-13-17/h9-13,18-19H,8,14-16H2,1-7H3,(H,27,31)(H,28,33)
InChIKeyNQPSNMXPANNLJK-UHFFFAOYSA-N
MW522.60 g/mol
LogP2.79
Rot. Bonds11

About 4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate

4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate (PubChem CID 71052828) has the molecular formula C26H38N2O9 and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
PubChem CID71052828
Molecular FormulaC26H38N2O9
Molecular Weight522.60 g/mol
Exact Mass522.26
IUPAC Name4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
SMILESCCOC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H38N2O9/c1-8-34-23(32)19(15-21(30)37-26(5,6)7)27-22(31)18(14-20(29)36-25(2,3)4)28-24(33)35-16-17-12-10-9-11-13-17/h9-13,18-19H,8,14-16H2,1-7H3,(H,27,31)(H,28,33)
InChIKeyNQPSNMXPANNLJK-UHFFFAOYSA-N
XLogP2.79
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
tert-butyl (3R)-4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 69075784
tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 69075780
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate (CID 71052828) is 4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate is CCOC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate?
The InChIKey is NQPSNMXPANNLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O9/c1-8-34-23(32)19(15-21(30)37-26(5,6)7)27-22(31)18(14-20(29)36-25(2,3)4)28-24(33)35-16-17-12-10-9-11-13-17/h9-13,18-19H,8,14-16H2,1-7H3,(H,27,31)(H,28,33).
What are the key properties of 4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate?
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate has a molecular weight of 522.60 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate is sourced from PubChem (CID 71052828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).