tert-butyl 2-amino-3-(oxaldehydoylamino)propanoate

C9H16N2O4 — CID 118604747

IUPACtert-butyl 2-amino-3-(oxaldehydoylamino)propanoate
SMILESCC(C)(C)OC(=O)C(N)CNC(=O)C=O
InChIInChI=1S/C9H16N2O4/c1-9(2,3)15-8(14)6(10)4-11-7(13)5-12/h5-6H,4,10H2,1-3H3,(H,11,13)
InChIKeyUYTKZGIFDNQNJK-UHFFFAOYSA-N
MW216.24 g/mol
LogP-1.03
Rot. Bonds4

About tert-butyl 2-amino-3-(oxaldehydoylamino)propanoate

tert-butyl 2-amino-3-(oxaldehydoylamino)propanoate (PubChem CID 118604747) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(oxaldehydoylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(oxaldehydoylamino)propanoate
PubChem CID118604747
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Nametert-butyl 2-amino-3-(oxaldehydoylamino)propanoate
SMILESCC(C)(C)OC(=O)C(N)CNC(=O)C=O
InChIInChI=1S/C9H16N2O4/c1-9(2,3)15-8(14)6(10)4-11-7(13)5-12/h5-6H,4,10H2,1-3H3,(H,11,13)
InChIKeyUYTKZGIFDNQNJK-UHFFFAOYSA-N
XLogP-1.03
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate
CID 58935150
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl N-[(2R)-2-amino-3-oxobutyl]carbamate
CID 170234011
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
2-oxo-N-(2,2,3-trimethylbutyl)acetamide
CID 115166789
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
tert-butyl (2S)-2-amino-4-chlorobutanoate
CID 174394130
tert-butyl (2S)-2-aminopent-4-ynoate
CID 44754800
tert-butyl 2,4-diaminopentanoate;hydrochloride
CID 73010870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(oxaldehydoylamino)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(oxaldehydoylamino)propanoate (CID 118604747) is tert-butyl 2-amino-3-(oxaldehydoylamino)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(oxaldehydoylamino)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(oxaldehydoylamino)propanoate is CC(C)(C)OC(=O)C(N)CNC(=O)C=O.
What is the InChIKey of tert-butyl 2-amino-3-(oxaldehydoylamino)propanoate?
The InChIKey is UYTKZGIFDNQNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-9(2,3)15-8(14)6(10)4-11-7(13)5-12/h5-6H,4,10H2,1-3H3,(H,11,13).
What are the key properties of tert-butyl 2-amino-3-(oxaldehydoylamino)propanoate?
tert-butyl 2-amino-3-(oxaldehydoylamino)propanoate has a molecular weight of 216.24 g/mol, XLogP of -1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(oxaldehydoylamino)propanoate is sourced from PubChem (CID 118604747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).