3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid

C10H17NO5 — CID 58482758

IUPAC3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)NC(=O)CC(=O)O
InChIInChI=1S/C10H17NO5/c1-10(2,3)6(4-8(13)14)11-7(12)5-9(15)16/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyJVYZMSGXMLRLEE-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.47
Rot. Bonds5

About 3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid

3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid (PubChem CID 58482758) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid
PubChem CID58482758
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)NC(=O)CC(=O)O
InChIInChI=1S/C10H17NO5/c1-10(2,3)6(4-8(13)14)11-7(12)5-9(15)16/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyJVYZMSGXMLRLEE-UHFFFAOYSA-N
XLogP0.47
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid (CID 58482758) is 3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid is CC(C)(C)C(CC(=O)O)NC(=O)CC(=O)O.
What is the InChIKey of 3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid?
The InChIKey is JVYZMSGXMLRLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-10(2,3)6(4-8(13)14)11-7(12)5-9(15)16/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid?
3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid has a molecular weight of 231.25 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carboxyacetyl)amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 58482758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).