5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate

C16H28N2O6 — CID 155064950

IUPAC5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate
SMILESCC(=O)NCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H28N2O6/c1-10(2)23-15(22)12(18-13(20)9-17-11(3)19)7-8-14(21)24-16(4,5)6/h10,12H,7-9H2,1-6H3,(H,17,19)(H,18,20)
InChIKeyDJDFTAGFKANMAW-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.68
Rot. Bonds8

About 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate

5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate (PubChem CID 155064950) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate
PubChem CID155064950
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate
SMILESCC(=O)NCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H28N2O6/c1-10(2)23-15(22)12(18-13(20)9-17-11(3)19)7-8-14(21)24-16(4,5)6/h10,12H,7-9H2,1-6H3,(H,17,19)(H,18,20)
InChIKeyDJDFTAGFKANMAW-UHFFFAOYSA-N
XLogP0.68
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931636
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105961
ditert-butyl 2-[[2-[[4-[[4-amino-5-[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 166964506
tert-butyl (2R)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoate
CID 81003713
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate
CID 169001754
ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
CID 22788428
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112681
5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate (CID 155064950) is 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate is CC(=O)NCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate?
The InChIKey is DJDFTAGFKANMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-10(2)23-15(22)12(18-13(20)9-17-11(3)19)7-8-14(21)24-16(4,5)6/h10,12H,7-9H2,1-6H3,(H,17,19)(H,18,20).
What are the key properties of 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate?
5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate has a molecular weight of 344.41 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-propan-2-yl 2-[(2-acetamidoacetyl)amino]pentanedioate is sourced from PubChem (CID 155064950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).