(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid

C13H19N3O3 — CID 61194954

IUPAC(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCc1ccncc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-13(2,3)10(11(17)18)16-12(19)15-8-9-4-6-14-7-5-9/h4-7,10H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1
InChIKeyGIFBFTDENDYROR-SNVBAGLBSA-N
MW265.31 g/mol
LogP1.38
Rot. Bonds4

About (2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid

(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid (PubChem CID 61194954) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
PubChem CID61194954
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCc1ccncc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-13(2,3)10(11(17)18)16-12(19)15-8-9-4-6-14-7-5-9/h4-7,10H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1
InChIKeyGIFBFTDENDYROR-SNVBAGLBSA-N
XLogP1.38
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 106900425
(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189588
3,3-dimethyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421303
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
2-hydroxy-2-methyl-3-(pyridin-4-ylmethylcarbamoylamino)propanoic acid
CID 66172431
(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204039
(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid
CID 103927529
1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 72991474
(2S)-2-amino-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 61148496
2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285189
3,3-dimethyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364543
(2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 113353255

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid (CID 61194954) is (2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid is CC(C)(C)[C@H](NC(=O)NCc1ccncc1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is GIFBFTDENDYROR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)10(11(17)18)16-12(19)15-8-9-4-6-14-7-5-9/h4-7,10H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61194954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).