2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid

C12H22N2O4 — CID 114114304

IUPAC2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid
SMILESCC1(NC(=O)NCC(C)(C)C(=O)O)CCCOC1
InChIInChI=1S/C12H22N2O4/c1-11(2,9(15)16)7-13-10(17)14-12(3)5-4-6-18-8-12/h4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyIPKGYIVDXYPJNU-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.97
Rot. Bonds4

About 2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid

2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid (PubChem CID 114114304) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid
PubChem CID114114304
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid
SMILESCC1(NC(=O)NCC(C)(C)C(=O)O)CCCOC1
InChIInChI=1S/C12H22N2O4/c1-11(2,9(15)16)7-13-10(17)14-12(3)5-4-6-18-8-12/h4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyIPKGYIVDXYPJNU-UHFFFAOYSA-N
XLogP0.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]propanoic acid
CID 115428682
1-[[(3-methyloxan-3-yl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 114114284
(3-methyloxan-3-yl)urea
CID 103895709
N-(3-methyloxan-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103944930
2,2,2-trifluoro-N-(3-methyloxan-3-yl)acetamide
CID 103899257
4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid
CID 114114464
1-tert-butyl-3-(3-methyloxolan-3-yl)urea
CID 115766446
2-[(3-methyloxan-3-yl)carbamoylamino]hexanoic acid
CID 114114265
2-cyano-2-ethyl-N-(3-methyloxan-3-yl)butanamide
CID 114113812
1-(3-methyloxan-3-yl)-3-propylthiourea
CID 103895749
N-(3-methyloxan-3-yl)-2-propan-2-yloxyacetamide
CID 103896995
2-[(3-methyloxan-3-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114113509

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid (CID 114114304) is 2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid is CC1(NC(=O)NCC(C)(C)C(=O)O)CCCOC1.
What is the InChIKey of 2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid?
The InChIKey is IPKGYIVDXYPJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,9(15)16)7-13-10(17)14-12(3)5-4-6-18-8-12/h4-8H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid?
2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3-methyloxan-3-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 114114304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).