(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid

C13H25N3O4 — CID 103927284

IUPAC(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-7(2)9(14)11(18)15-6-8(17)16-10(12(19)20)13(3,4)5/h7,9-10H,6,14H2,1-5H3,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChIKeyWXLUPJDXQJYUMI-UWVGGRQHSA-N
MW287.36 g/mol
LogP-0.30
Rot. Bonds6

About (2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid

(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 103927284) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID103927284
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-7(2)9(14)11(18)15-6-8(17)16-10(12(19)20)13(3,4)5/h7,9-10H,6,14H2,1-5H3,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
InChIKeyWXLUPJDXQJYUMI-UWVGGRQHSA-N
XLogP-0.30
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 104965307
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 82962273
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 82961749
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate
CID 82961827
(2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide
CID 82961438
(2S)-2-amino-N-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 103884969
(2S)-2-amino-N-[2-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 104873662
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 82964112
(2S)-2-amino-3-methyl-N-[2-(1-methylsulfanylpropan-2-ylamino)-2-oxoethyl]butanamide
CID 103885028
(2R)-2-(2-aminopropanoylamino)-3,3-dimethylbutanoic acid
CID 103927205

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid (CID 103927284) is (2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid is CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is WXLUPJDXQJYUMI-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-7(2)9(14)11(18)15-6-8(17)16-10(12(19)20)13(3,4)5/h7,9-10H,6,14H2,1-5H3,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid?
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 287.36 g/mol, XLogP of -0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103927284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).