methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate

C9H16N2O4 — CID 86671358

IUPACmethyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate
SMILESC=CCOC[C@H](N)C(=O)NCC(=O)OC
InChIInChI=1S/C9H16N2O4/c1-3-4-15-6-7(10)9(13)11-5-8(12)14-2/h3,7H,1,4-6,10H2,2H3,(H,11,13)/t7-/m0/s1
InChIKeyAAQRTROWXMASLC-ZETCQYMHSA-N
MW216.24 g/mol
LogP-1.19
Rot. Bonds7

About methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate

methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate (PubChem CID 86671358) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate
PubChem CID86671358
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Namemethyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate
SMILESC=CCOC[C@H](N)C(=O)NCC(=O)OC
InChIInChI=1S/C9H16N2O4/c1-3-4-15-6-7(10)9(13)11-5-8(12)14-2/h3,7H,1,4-6,10H2,2H3,(H,11,13)/t7-/m0/s1
InChIKeyAAQRTROWXMASLC-ZETCQYMHSA-N
XLogP-1.19
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
CID 164671299
O-allyl L-seryl glycine methyl ester trifluoroacetate
CID 86671357
prop-2-enyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 14259768
prop-2-enyl (2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoate
CID 16070369
(2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
CID 164671312
methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate
CID 164673637
Alanylalanine, N,N'-dimethyl-N'-allyloxycarbonyl-, allyl ester
CID 91717713
Prop-2-enyl 3-(methoxymethyl)-5-oxopiperazine-1-carboxylate
CID 9859395
Prop-2-enyl 2-(2-aminopropanoylamino)propanoate
CID 14259766
[3-[[2-(2-Methoxyethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate
CID 20643844
[3-[[1-[2-(Dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659230
2-(Dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate
CID 20659231

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate (CID 86671358) is methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate is C=CCOC[C@H](N)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate?
The InChIKey is AAQRTROWXMASLC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-3-4-15-6-7(10)9(13)11-5-8(12)14-2/h3,7H,1,4-6,10H2,2H3,(H,11,13)/t7-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate?
methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate has a molecular weight of 216.24 g/mol, XLogP of -1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate is sourced from PubChem (CID 86671358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).