(2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid

C10H20N2O3 — CID 79202638

IUPAC(2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid
SMILESCNCC(C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H20N2O3/c1-6(2)8(10(14)15)12-9(13)7(3)5-11-4/h6-8,11H,5H2,1-4H3,(H,12,13)(H,14,15)/t7?,8-/m0/s1
InChIKeyBRSFJKRSTQUBJS-MQWKRIRWSA-N
MW216.28 g/mol
LogP0.07
Rot. Bonds6

About (2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid (PubChem CID 79202638) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid
PubChem CID79202638
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name(2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid
SMILESCNCC(C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H20N2O3/c1-6(2)8(10(14)15)12-9(13)7(3)5-11-4/h6-8,11H,5H2,1-4H3,(H,12,13)(H,14,15)/t7?,8-/m0/s1
InChIKeyBRSFJKRSTQUBJS-MQWKRIRWSA-N
XLogP0.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765
2-[(3-methoxy-2-methylpropanoyl)amino]-3-methylbutanoic acid
CID 119170014
2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
CID 120684429
2-methyl-3-(methylamino)-N-propan-2-ylpropanamide
CID 79196226
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
(2S)-2-[[(2S)-3-carboxy-2-[deuterio(methyl)amino]propanoyl]amino]-3-methylbutanoic acid
CID 139743955
(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
CID 122065069
(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid
CID 89211028
2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 71336736
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 65227476
4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid
CID 79202743
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 6997293

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid (CID 79202638) is (2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid is CNCC(C)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid?
The InChIKey is BRSFJKRSTQUBJS-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-6(2)8(10(14)15)12-9(13)7(3)5-11-4/h6-8,11H,5H2,1-4H3,(H,12,13)(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid has a molecular weight of 216.28 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 79202638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).