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

C9H17N3O4 — CID 58935150

IUPAC(tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate
SMILESCC(C)(C)NOC(=O)C(N)CNC(=O)C=O
InChIInChI=1S/C9H17N3O4/c1-9(2,3)12-16-8(15)6(10)4-11-7(14)5-13/h5-6,12H,4,10H2,1-3H3,(H,11,14)
InChIKeyWECVNQDHVAEUKA-UHFFFAOYSA-N
MW231.25 g/mol
LogP-1.52
Rot. Bonds5

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

(tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate (PubChem CID 58935150) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is (tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate.

Molecular Properties

Compound Name(tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate
PubChem CID58935150
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name(tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate
SMILESCC(C)(C)NOC(=O)C(N)CNC(=O)C=O
InChIInChI=1S/C9H17N3O4/c1-9(2,3)12-16-8(15)6(10)4-11-7(14)5-13/h5-6,12H,4,10H2,1-3H3,(H,11,14)
InChIKeyWECVNQDHVAEUKA-UHFFFAOYSA-N
XLogP-1.52
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate?
The IUPAC name of (tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate (CID 58935150) is (tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate.
What is the SMILES notation for (tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate?
The canonical SMILES for (tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate is CC(C)(C)NOC(=O)C(N)CNC(=O)C=O.
What is the InChIKey of (tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate?
The InChIKey is WECVNQDHVAEUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-9(2,3)12-16-8(15)6(10)4-11-7(14)5-13/h5-6,12H,4,10H2,1-3H3,(H,11,14).
What are the key properties of (tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate?
(tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate has a molecular weight of 231.25 g/mol, XLogP of -1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (tert-butylamino) 2-amino-3-(oxaldehydoylamino)propanoate is sourced from PubChem (CID 58935150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).