2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid

C12H20N2O6 — CID 71454254

IUPAC2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC(=O)O
InChIInChI=1S/C12H20N2O6/c1-7(2)4-9(14-8(3)15)12(19)13-5-11(18)20-6-10(16)17/h7,9H,4-6H2,1-3H3,(H,13,19)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyOSYOVGIYSURCJJ-VIFPVBQESA-N
MW288.30 g/mol
LogP-0.72
Rot. Bonds8

About 2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid

2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid (PubChem CID 71454254) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid
PubChem CID71454254
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC(=O)O
InChIInChI=1S/C12H20N2O6/c1-7(2)4-9(14-8(3)15)12(19)13-5-11(18)20-6-10(16)17/h7,9H,4-6H2,1-3H3,(H,13,19)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyOSYOVGIYSURCJJ-VIFPVBQESA-N
XLogP-0.72
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetic acid
CID 7009642
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 10041457
ethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 14236920
methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963905
methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963903
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid
CID 88862190
[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 142234996
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 145457797
2-amino-5-[[1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 142329693
2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid
CID 46863223

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid?
The IUPAC name of 2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid (CID 71454254) is 2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid.
What is the SMILES notation for 2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid?
The canonical SMILES for 2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid is CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC(=O)O.
What is the InChIKey of 2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid?
The InChIKey is OSYOVGIYSURCJJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O6/c1-7(2)4-9(14-8(3)15)12(19)13-5-11(18)20-6-10(16)17/h7,9H,4-6H2,1-3H3,(H,13,19)(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of 2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid?
2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid has a molecular weight of 288.30 g/mol, XLogP of -0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid is sourced from PubChem (CID 71454254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).