2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid

C11H20N2O5 — CID 88551584

IUPAC2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid
SMILESCC(C)[C@H](NC(=O)CCCN)C(=O)OCC(=O)O
InChIInChI=1S/C11H20N2O5/c1-7(2)10(11(17)18-6-9(15)16)13-8(14)4-3-5-12/h7,10H,3-6,12H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyFCFKBVQAERXMRN-JTQLQIEISA-N
MW260.29 g/mol
LogP-0.51
Rot. Bonds8

About 2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid

2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid (PubChem CID 88551584) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid
PubChem CID88551584
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid
SMILESCC(C)[C@H](NC(=O)CCCN)C(=O)OCC(=O)O
InChIInChI=1S/C11H20N2O5/c1-7(2)10(11(17)18-6-9(15)16)13-8(14)4-3-5-12/h7,10H,3-6,12H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyFCFKBVQAERXMRN-JTQLQIEISA-N
XLogP-0.51
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]oxyacetic acid
CID 88551585
methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
CID 43707609
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
methyl 3-methyl-2-[4-(methylamino)butanoylamino]butanoate
CID 60841891
5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-oxopentanoic acid
CID 106344071
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401
4-amino-N-(3-methylpentan-2-yl)butanamide
CID 61464020
2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
CID 71424311
7-amino-N-(3-methylbutan-2-yl)heptanamide;hydrochloride
CID 119678384
methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate
CID 43422536
butyl 2-(5-chloropentanoylamino)-3-methylbutanoate
CID 91696229

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid?
The IUPAC name of 2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid (CID 88551584) is 2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid.
What is the SMILES notation for 2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid?
The canonical SMILES for 2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid is CC(C)[C@H](NC(=O)CCCN)C(=O)OCC(=O)O.
What is the InChIKey of 2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid?
The InChIKey is FCFKBVQAERXMRN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20N2O5/c1-7(2)10(11(17)18-6-9(15)16)13-8(14)4-3-5-12/h7,10H,3-6,12H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid?
2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid has a molecular weight of 260.29 g/mol, XLogP of -0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid is sourced from PubChem (CID 88551584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).