(2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid

C14H26N2O4 — CID 61143118

IUPAC(2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(=O)NCCC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H26N2O4/c1-13(2,3)10(11(18)19)16-9(17)7-8-15-12(20)14(4,5)6/h10H,7-8H2,1-6H3,(H,15,20)(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyXZBYPBDQBWABCJ-SNVBAGLBSA-N
MW286.37 g/mol
LogP1.15
Rot. Bonds5

About (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid (PubChem CID 61143118) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid
PubChem CID61143118
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(=O)NCCC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H26N2O4/c1-13(2,3)10(11(18)19)16-9(17)7-8-15-12(20)14(4,5)6/h10H,7-8H2,1-6H3,(H,15,20)(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyXZBYPBDQBWABCJ-SNVBAGLBSA-N
XLogP1.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid
CID 61144264
2-[3-(tert-butylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61161778
(2R)-2-[3-(ethylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 103927366
4-amino-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-oxobutanoic acid
CID 43171415
3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid
CID 61161007
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4-methoxybutanoic acid
CID 62479125
(2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid
CID 93054880
(2R)-3,3-dimethyl-2-(pent-4-enoylamino)butanoic acid
CID 103926333
(2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid
CID 61143658
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-methylbutanoic acid
CID 79792553
2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid
CID 115730734
tert-butyl (2R)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate
CID 80998758

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid (CID 61143118) is (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(=O)NCCC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is XZBYPBDQBWABCJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-13(2,3)10(11(18)19)16-9(17)7-8-15-12(20)14(4,5)6/h10H,7-8H2,1-6H3,(H,15,20)(H,16,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61143118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).