4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C19H27NO6 — CID 68994839

IUPAC4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCCOC(=O)C(Cc1ccccc1)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H27NO6/c1-5-25-17(23)14(11-13-9-7-6-8-10-13)12-15(16(21)22)20-18(24)26-19(2,3)4/h6-10,14-15H,5,11-12H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyVYFGLIARKPYBMI-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.78
Rot. Bonds8

About 4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 68994839) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID68994839
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCCOC(=O)C(Cc1ccccc1)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H27NO6/c1-5-25-17(23)14(11-13-9-7-6-8-10-13)12-15(16(21)22)20-18(24)26-19(2,3)4/h6-10,14-15H,5,11-12H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyVYFGLIARKPYBMI-UHFFFAOYSA-N
XLogP2.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of 4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 68994839) is 4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for 4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for 4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CCOC(=O)C(Cc1ccccc1)CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is VYFGLIARKPYBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-5-25-17(23)14(11-13-9-7-6-8-10-13)12-15(16(21)22)20-18(24)26-19(2,3)4/h6-10,14-15H,5,11-12H2,1-4H3,(H,20,24)(H,21,22).
What are the key properties of 4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 365.43 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 68994839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).