dipropan-2-yl 2-aminopropanedioate

C9H17NO4 — CID 141226348

IUPACdipropan-2-yl 2-aminopropanedioate
SMILESCC(C)OC(=O)C(N)C(=O)OC(C)C
InChIInChI=1S/C9H17NO4/c1-5(2)13-8(11)7(10)9(12)14-6(3)4/h5-7H,10H2,1-4H3
InChIKeyHLBKWYIHPJAJCK-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.22
Rot. Bonds4

About dipropan-2-yl 2-aminopropanedioate

dipropan-2-yl 2-aminopropanedioate (PubChem CID 141226348) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is dipropan-2-yl 2-aminopropanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-aminopropanedioate
PubChem CID141226348
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namedipropan-2-yl 2-aminopropanedioate
SMILESCC(C)OC(=O)C(N)C(=O)OC(C)C
InChIInChI=1S/C9H17NO4/c1-5(2)13-8(11)7(10)9(12)14-6(3)4/h5-7H,10H2,1-4H3
InChIKeyHLBKWYIHPJAJCK-UHFFFAOYSA-N
XLogP0.22
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

hydron;propan-2-yl (2S)-2-aminopropanoate;chloride
CID 173116569
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
propan-2-yl 2-aminopropanoate
CID 11804791
propan-2-yl (2R)-3-amino-2-methylbutanoate
CID 154999103
propan-2-yl (2S,3S)-2-amino-3-hydroxybutanoate
CID 93251792
propan-2-yl (2R,3R)-2-amino-3-hydroxybutanoate;hydrochloride
CID 122539225
propan-2-yl (2R)-2-hydroxy-2-[(1R)-1-hydroxy-2-oxo-2-propan-2-yloxyethyl]sulfanylacetate
CID 129391094
propan-2-yl 2-amino-3-propan-2-ylsulfanylpropanoate
CID 146692452
propan-2-amine;propan-2-yl hydrogen carbonate
CID 173023636
propan-2-yl 2,3-diaminopropanoate
CID 141295176
CID 145193222
CID 145193222
propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-aminopropanedioate?
The IUPAC name of dipropan-2-yl 2-aminopropanedioate (CID 141226348) is dipropan-2-yl 2-aminopropanedioate.
What is the SMILES notation for dipropan-2-yl 2-aminopropanedioate?
The canonical SMILES for dipropan-2-yl 2-aminopropanedioate is CC(C)OC(=O)C(N)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-aminopropanedioate?
The InChIKey is HLBKWYIHPJAJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-5(2)13-8(11)7(10)9(12)14-6(3)4/h5-7H,10H2,1-4H3.
What are the key properties of dipropan-2-yl 2-aminopropanedioate?
dipropan-2-yl 2-aminopropanedioate has a molecular weight of 203.24 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-aminopropanedioate is sourced from PubChem (CID 141226348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).