(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid

C11H23N3O3 — CID 78967764

IUPAC(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCC(C)(C)CN(C)C)C(=O)O
InChIInChI=1S/C11H23N3O3/c1-8(9(15)16)13-10(17)12-6-11(2,3)7-14(4)5/h8H,6-7H2,1-5H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1
InChIKeyVNSZGQHZAIPAAR-QMMMGPOBSA-N
MW245.32 g/mol
LogP0.35
Rot. Bonds6

About (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid

(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid (PubChem CID 78967764) has the molecular formula C11H23N3O3 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid
PubChem CID78967764
Molecular FormulaC11H23N3O3
Molecular Weight245.32 g/mol
Exact Mass245.17
IUPAC Name(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCC(C)(C)CN(C)C)C(=O)O
InChIInChI=1S/C11H23N3O3/c1-8(9(15)16)13-10(17)12-6-11(2,3)7-14(4)5/h8H,6-7H2,1-5H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1
InChIKeyVNSZGQHZAIPAAR-QMMMGPOBSA-N
XLogP0.35
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2,2-dimethylpropylcarbamoylamino)propanoic acid
CID 78971835
(2S)-2-(2,2-dimethylbutylcarbamoylamino)propanoic acid
CID 103463188
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
CID 80540539
(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307008
(2R)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909786
3-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308075
2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-methylamino]propanoic acid
CID 62637361
2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]propanoic acid
CID 79555921
2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
CID 79798346
N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide
CID 59842400
(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
CID 11966085
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991892

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid (CID 78967764) is (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid is C[C@H](NC(=O)NCC(C)(C)CN(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid?
The InChIKey is VNSZGQHZAIPAAR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H23N3O3/c1-8(9(15)16)13-10(17)12-6-11(2,3)7-14(4)5/h8H,6-7H2,1-5H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid?
(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 78967764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).