methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate

C12H18N2O6 — CID 102252315

IUPACmethyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C12H18N2O6/c1-7(11(17)19-3)13-9(15)5-6-10(16)14-8(2)12(18)20-4/h5-8H,1-4H3,(H,13,15)(H,14,16)/b6-5+/t7-,8-/m0/s1
InChIKeyNZYZLYFPFACZFH-JBGJSGBSSA-N
MW286.28 g/mol
LogP-1.10
Rot. Bonds6

About methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate

methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate (PubChem CID 102252315) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate
PubChem CID102252315
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Namemethyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C12H18N2O6/c1-7(11(17)19-3)13-9(15)5-6-10(16)14-8(2)12(18)20-4/h5-8H,1-4H3,(H,13,15)(H,14,16)/b6-5+/t7-,8-/m0/s1
InChIKeyNZYZLYFPFACZFH-JBGJSGBSSA-N
XLogP-1.10
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate (CID 102252315) is methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate?
The InChIKey is NZYZLYFPFACZFH-JBGJSGBSSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-7(11(17)19-3)13-9(15)5-6-10(16)14-8(2)12(18)20-4/h5-8H,1-4H3,(H,13,15)(H,14,16)/b6-5+/t7-,8-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate?
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate has a molecular weight of 286.28 g/mol, XLogP of -1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoate is sourced from PubChem (CID 102252315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).