(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid

C14H21N3O3 — CID 61204039

IUPAC(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCCc1cccnc1)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-14(2,3)11(12(18)19)17-13(20)16-8-6-10-5-4-7-15-9-10/h4-5,7,9,11H,6,8H2,1-3H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1
InChIKeyFCIHZAIMRFVXLJ-LLVKDONJSA-N
MW279.34 g/mol
LogP1.42
Rot. Bonds5

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

(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid (PubChem CID 61204039) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
PubChem CID61204039
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCCc1cccnc1)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-14(2,3)11(12(18)19)17-13(20)16-8-6-10-5-4-7-15-9-10/h4-5,7,9,11H,6,8H2,1-3H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1
InChIKeyFCIHZAIMRFVXLJ-LLVKDONJSA-N
XLogP1.42
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid
CID 103927529
2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204035
3,3-dimethyl-2-(3-phenylpropylcarbamoylamino)butanoic acid
CID 61205206
2,2,3-trimethyl-3-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 65266580
1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
1-(5-hydroxypentan-2-yl)-3-(2-pyridin-3-ylethyl)urea
CID 126801666
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
CID 61194954
2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid
CID 115430903
3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 103158690
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-(2-pyridin-3-ylethyl)urea
CID 95131187
2-[(2-methylpropan-2-yl)oxy]-N-(2-pyridin-3-ylethyl)acetamide
CID 112605093

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid (CID 61204039) is (2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid is CC(C)(C)[C@H](NC(=O)NCCc1cccnc1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
The InChIKey is FCIHZAIMRFVXLJ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)11(12(18)19)17-13(20)16-8-6-10-5-4-7-15-9-10/h4-5,7,9,11H,6,8H2,1-3H3,(H,18,19)(H2,16,17,20)/t11-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.42, 5 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-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61204039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).