3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid

C12H22N2O4 — CID 79350592

IUPAC3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid
SMILESCC1(C)C(CNC(=O)NC(CO)C(=O)O)C1(C)C
InChIInChI=1S/C12H22N2O4/c1-11(2)8(12(11,3)4)5-13-10(18)14-7(6-15)9(16)17/h7-8,15H,5-6H2,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyOBXOEANDOBXUAL-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.41
Rot. Bonds5

About 3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid

3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid (PubChem CID 79350592) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid
PubChem CID79350592
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid
SMILESCC1(C)C(CNC(=O)NC(CO)C(=O)O)C1(C)C
InChIInChI=1S/C12H22N2O4/c1-11(2)8(12(11,3)4)5-13-10(18)14-7(6-15)9(16)17/h7-8,15H,5-6H2,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyOBXOEANDOBXUAL-UHFFFAOYSA-N
XLogP0.41
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]hexanoic acid
CID 107146287
2-(cyclopropylmethylcarbamoylamino)-3-hydroxypropanoic acid
CID 61181267
3-hydroxy-2-[(2-methylcyclohexyl)methylcarbamoylamino]propanoic acid
CID 55011890
(2R)-3-hydroxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 80751293
(2R)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80755976
(2S)-3-hydroxy-2-(3-methylbutylcarbamoylamino)propanoic acid
CID 61185829
(2R)-3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]propanoic acid
CID 80756456
(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757649
(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80751039
3-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
CID 61206300
(2R)-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757650

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid (CID 79350592) is 3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid is CC1(C)C(CNC(=O)NC(CO)C(=O)O)C1(C)C.
What is the InChIKey of 3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid?
The InChIKey is OBXOEANDOBXUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2)8(12(11,3)4)5-13-10(18)14-7(6-15)9(16)17/h7-8,15H,5-6H2,1-4H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid?
3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.41, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 79350592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).