2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid

C11H16N2O3S — CID 82821210

IUPAC2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
SMILESCCC(NC(=O)C(C)(C)C(=O)O)c1nccs1
InChIInChI=1S/C11H16N2O3S/c1-4-7(8-12-5-6-17-8)13-9(14)11(2,3)10(15)16/h5-7H,4H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNVHNHXXTNJHTSR-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.82
Rot. Bonds5

About 2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid

2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid (PubChem CID 82821210) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
PubChem CID82821210
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
SMILESCCC(NC(=O)C(C)(C)C(=O)O)c1nccs1
InChIInChI=1S/C11H16N2O3S/c1-4-7(8-12-5-6-17-8)13-9(14)11(2,3)10(15)16/h5-7H,4H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNVHNHXXTNJHTSR-UHFFFAOYSA-N
XLogP1.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid
CID 103928082
2-amino-2-phenyl-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
CID 120597101
2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 79624178
tert-butyl N-[1-(1,3-thiazol-2-yl)propyl]carbamate
CID 64688740
2-(aminomethyl)-4,4-dimethyl-N-[1-(1,3-thiazol-2-yl)propyl]pentanamide
CID 107472241
2-cyclopentyl-N-[(1R)-1-(1,3-thiazol-2-yl)propyl]acetamide
CID 99630332
(2R)-2-amino-N-[1-(1,3-thiazol-2-yl)propyl]pentanamide
CID 103814744
2-(cyclopropylmethylamino)-N-[1-(1,3-thiazol-2-yl)propyl]acetamide;dihydrochloride
CID 119890777
N-[1-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 115642007
2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64815807
2-[1-(1,3-thiazol-2-yl)propylamino]pentanoic acid
CID 83041635
3-amino-3-phenyl-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
CID 119954007

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid (CID 82821210) is 2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid is CCC(NC(=O)C(C)(C)C(=O)O)c1nccs1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid?
The InChIKey is NVHNHXXTNJHTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-4-7(8-12-5-6-17-8)13-9(14)11(2,3)10(15)16/h5-7H,4H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid?
2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid is sourced from PubChem (CID 82821210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).