methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate

C9H16N2O4 — CID 56817538

IUPACmethyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CN(C)C(C)=O
InChIInChI=1S/C9H16N2O4/c1-6(9(14)15-4)10-8(13)5-11(3)7(2)12/h6H,5H2,1-4H3,(H,10,13)/t6-/m0/s1
InChIKeyVQJDQMDDQKNPMT-LURJTMIESA-N
MW216.24 g/mol
LogP-0.86
Rot. Bonds4

About methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate

methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate (PubChem CID 56817538) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate
PubChem CID56817538
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Namemethyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CN(C)C(C)=O
InChIInChI=1S/C9H16N2O4/c1-6(9(14)15-4)10-8(13)5-11(3)7(2)12/h6H,5H2,1-4H3,(H,10,13)/t6-/m0/s1
InChIKeyVQJDQMDDQKNPMT-LURJTMIESA-N
XLogP-0.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[2-[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]ethyl-methylamino]acetyl]amino]propanoate
CID 102470041
2-[[2-[methoxycarbonyl(methyl)amino]acetyl]amino]propanoic acid
CID 115731225
methyl 2-[(2-acetamidoacetyl)amino]propanoate
CID 3128467
(2S,3R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxybutanoic acid
CID 104964394
methyl (2R)-2-acetamidopropanoate
CID 6951031
(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 61155503
methyl (2S)-2-(4-hydroxypentanoylamino)propanoate
CID 79200430
methyl (2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]propanoate
CID 134741415
(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3-hydroxypropanoic acid
CID 61152892
methyl 2-(pentanoylamino)propanoate
CID 541659
(2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 61144518
(2R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 93054882

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate (CID 56817538) is methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CN(C)C(C)=O.
What is the InChIKey of methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate?
The InChIKey is VQJDQMDDQKNPMT-LURJTMIESA-N. The full InChI is InChI=1S/C9H16N2O4/c1-6(9(14)15-4)10-8(13)5-11(3)7(2)12/h6H,5H2,1-4H3,(H,10,13)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate?
methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate has a molecular weight of 216.24 g/mol, XLogP of -0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[acetyl(methyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 56817538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).