(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid

C12H23N3O3 — CID 61403898

IUPAC(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)N1CCCC(N)C1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-12(2,3)9(10(16)17)14-11(18)15-6-4-5-8(13)7-15/h8-9H,4-7,13H2,1-3H3,(H,14,18)(H,16,17)/t8?,9-/m1/s1
InChIKeyUFUJSWCLQATNFK-YGPZHTELSA-N
MW257.33 g/mol
LogP0.62
Rot. Bonds2

About (2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 61403898) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID61403898
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)N1CCCC(N)C1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-12(2,3)9(10(16)17)14-11(18)15-6-4-5-8(13)7-15/h8-9H,4-7,13H2,1-3H3,(H,14,18)(H,16,17)/t8?,9-/m1/s1
InChIKeyUFUJSWCLQATNFK-YGPZHTELSA-N
XLogP0.62
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927647
(2R)-2-[[3-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 107228211
3,3-dimethyl-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 61408608
(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 113356014
3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61187859
3,3-dimethyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 61181637
(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61188548
(2S,3R)-2-[(3-aminopiperidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104965949
(2R)-3,3-dimethyl-2-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 103928011
(2R)-3,3-dimethyl-2-[(3-propoxypiperidine-1-carbonyl)amino]butanoic acid
CID 103927834
2-(3-aminopiperidine-1-carbonyl)-3,3-dimethylbutanoic acid
CID 116536813
(2R)-2-[[4-(2-amino-2-oxoethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 61403898) is (2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)N1CCCC(N)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is UFUJSWCLQATNFK-YGPZHTELSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,3)9(10(16)17)14-11(18)15-6-4-5-8(13)7-15/h8-9H,4-7,13H2,1-3H3,(H,14,18)(H,16,17)/t8?,9-/m1/s1.
What are the key properties of (2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61403898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).