(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid

C16H30N2O4 — CID 10686752

IUPAC(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C16H30N2O4/c1-9(2)12(17-11(19)8-16(5,6)7)14(20)18-13(10(3)4)15(21)22/h9-10,12-13H,8H2,1-7H3,(H,17,19)(H,18,20)(H,21,22)/t12-,13-/m0/s1
InChIKeySKWNBXXWCSFRFS-STQMWFEESA-N
MW314.43 g/mol
LogP1.79
Rot. Bonds7

About (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 10686752) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID10686752
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C16H30N2O4/c1-9(2)12(17-11(19)8-16(5,6)7)14(20)18-13(10(3)4)15(21)22/h9-10,12-13H,8H2,1-7H3,(H,17,19)(H,18,20)(H,21,22)/t12-,13-/m0/s1
InChIKeySKWNBXXWCSFRFS-STQMWFEESA-N
XLogP1.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-N-[(3R)-2-methyl-4-oxopentan-3-yl]butanamide
CID 142180452
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
CID 119368120
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid
CID 142118833
2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl cyanide
CID 142180191
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18224171
(2R)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid
CID 103940348
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 15000922

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 10686752) is (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is SKWNBXXWCSFRFS-STQMWFEESA-N. The full InChI is InChI=1S/C16H30N2O4/c1-9(2)12(17-11(19)8-16(5,6)7)14(20)18-13(10(3)4)15(21)22/h9-10,12-13H,8H2,1-7H3,(H,17,19)(H,18,20)(H,21,22)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 314.43 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10686752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).