methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate

C9H16N2O4 — CID 144633328

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

About methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate

methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate (PubChem CID 144633328) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate
PubChem CID144633328
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Namemethyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate
SMILESC=CCOC[C@H](NC(=O)CN)C(=O)OC
InChIInChI=1S/C9H16N2O4/c1-3-4-15-6-7(9(13)14-2)11-8(12)5-10/h3,7H,1,4-6,10H2,2H3,(H,11,12)/t7-/m0/s1
InChIKeyTUIDIFSJANTZTD-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

N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid
CID 20648774
methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride
CID 57341762
dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
CID 54389865
methyl (2R)-3-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124706060
methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
CID 90084134
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxybutanoate
CID 175182678
methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate
CID 159429631
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
CID 90161899
2-amino-N-phenylacetamide;3-prop-2-enoxyprop-1-ene
CID 174655198
methyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate
CID 90449496
methyl 3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enylcarbamoylamino)propanoate
CID 4204342
methyl (2S)-2-(methylcarbamoylamino)hex-5-enoate
CID 134251298

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate?
The IUPAC name of methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate (CID 144633328) is methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate?
The canonical SMILES for methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate is C=CCOC[C@H](NC(=O)CN)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate?
The InChIKey is TUIDIFSJANTZTD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-3-4-15-6-7(9(13)14-2)11-8(12)5-10/h3,7H,1,4-6,10H2,2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate?
methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate 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 (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate is sourced from PubChem (CID 144633328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).