ditert-butyl (3S)-3-amino-2-oxopentanedioate

C13H23NO5 — CID 175802480

IUPACditert-butyl (3S)-3-amino-2-oxopentanedioate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)18-9(15)7-8(14)10(16)11(17)19-13(4,5)6/h8H,7,14H2,1-6H3/t8-/m0/s1
InChIKeyAZFBRHJKBNCWEG-QMMMGPOBSA-N
MW273.33 g/mol
LogP0.96
Rot. Bonds4

About ditert-butyl (3S)-3-amino-2-oxopentanedioate

ditert-butyl (3S)-3-amino-2-oxopentanedioate (PubChem CID 175802480) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is ditert-butyl (3S)-3-amino-2-oxopentanedioate.

Molecular Properties

Compound Nameditert-butyl (3S)-3-amino-2-oxopentanedioate
PubChem CID175802480
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nameditert-butyl (3S)-3-amino-2-oxopentanedioate
SMILESCC(C)(C)OC(=O)C[C@H](N)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)18-9(15)7-8(14)10(16)11(17)19-13(4,5)6/h8H,7,14H2,1-6H3/t8-/m0/s1
InChIKeyAZFBRHJKBNCWEG-QMMMGPOBSA-N
XLogP0.96
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ditert-butyl (3S)-3-amino-2-oxopentanedioate 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

ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (3S)-3,4-diamino-4-oxobutanoate
CID 7019655
tert-butyl 3,3-diaminopropanoate
CID 57031897
(4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid
CID 57090441
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
tert-butyl (3S)-3-amino-4-(2-methylpropylamino)-4-oxobutanoate
CID 54442408
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate
CID 118228805
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate
CID 174397044
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate
CID 22825860
tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate
CID 88580512

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S)-3-amino-2-oxopentanedioate?
The IUPAC name of ditert-butyl (3S)-3-amino-2-oxopentanedioate (CID 175802480) is ditert-butyl (3S)-3-amino-2-oxopentanedioate.
What is the SMILES notation for ditert-butyl (3S)-3-amino-2-oxopentanedioate?
The canonical SMILES for ditert-butyl (3S)-3-amino-2-oxopentanedioate is CC(C)(C)OC(=O)C[C@H](N)C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (3S)-3-amino-2-oxopentanedioate?
The InChIKey is AZFBRHJKBNCWEG-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)18-9(15)7-8(14)10(16)11(17)19-13(4,5)6/h8H,7,14H2,1-6H3/t8-/m0/s1.
What are the key properties of ditert-butyl (3S)-3-amino-2-oxopentanedioate?
ditert-butyl (3S)-3-amino-2-oxopentanedioate has a molecular weight of 273.33 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S)-3-amino-2-oxopentanedioate is sourced from PubChem (CID 175802480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).