ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate

C18H27N3O7 — CID 59032633

IUPACditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O7/c1-17(2,3)27-14(24)9-11(15(25)28-18(4,5)6)19-13(23)10-21-8-7-12(22)20-16(21)26/h7-8,11H,9-10H2,1-6H3,(H,19,23)(H,20,22,26)/t11-/m0/s1
InChIKeyWYBWDEFHPLLIRQ-NSHDSACASA-N
MW397.43 g/mol
LogP0.09
Rot. Bonds6

About ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate

ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate (PubChem CID 59032633) has the molecular formula C18H27N3O7 and a molecular weight of 397.43 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate
PubChem CID59032633
Molecular FormulaC18H27N3O7
Molecular Weight397.43 g/mol
Exact Mass397.18
IUPAC Nameditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O7/c1-17(2,3)27-14(24)9-11(15(25)28-18(4,5)6)19-13(23)10-21-8-7-12(22)20-16(21)26/h7-8,11H,9-10H2,1-6H3,(H,19,23)(H,20,22,26)/t11-/m0/s1
InChIKeyWYBWDEFHPLLIRQ-NSHDSACASA-N
XLogP0.09
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate (CID 59032633) is ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate is CC(C)(C)OC(=O)C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate?
The InChIKey is WYBWDEFHPLLIRQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H27N3O7/c1-17(2,3)27-14(24)9-11(15(25)28-18(4,5)6)19-13(23)10-21-8-7-12(22)20-16(21)26/h7-8,11H,9-10H2,1-6H3,(H,19,23)(H,20,22,26)/t11-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate?
ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate has a molecular weight of 397.43 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate is sourced from PubChem (CID 59032633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).