methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate

C12H20N2O5 — CID 10492395

IUPACmethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate
SMILESC=C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H20N2O5/c1-7(14-11(17)19-12(3,4)5)9(15)13-8(2)10(16)18-6/h7H,2H2,1,3-6H3,(H,13,15)(H,14,17)/t7-/m0/s1
InChIKeyUQZLWDRYBHPGMD-ZETCQYMHSA-N
MW272.30 g/mol
LogP0.70
Rot. Bonds4

About methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate

methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate (PubChem CID 10492395) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate
PubChem CID10492395
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Namemethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate
SMILESC=C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H20N2O5/c1-7(14-11(17)19-12(3,4)5)9(15)13-8(2)10(16)18-6/h7H,2H2,1,3-6H3,(H,13,15)(H,14,17)/t7-/m0/s1
InChIKeyUQZLWDRYBHPGMD-ZETCQYMHSA-N
XLogP0.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate with MolForge

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Related Compounds

Tert-butoxycarbonylglycyl-dehydroalanyl-glycine methyl ester
CID 139060044
2-[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoic acid
CID 86216151
methyl (Z)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate
CID 24756037
N-(tert-Butoxycarbonyl)glycyl-(Z)-beta-bromodehydroalanine methyl ester
CID 139087150
Ethyl 1-tert-butoxycarbonyl-1,4,5,6-tetrahydropyrazinecarboxylate
CID 11128927
Methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoate
CID 15383872
methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate
CID 53259140
Boc-D-Ala-Dha-Sar-OEt
CID 53259141
2-[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-methylprop-2-enoate
CID 87085913
methyl 2-[[(2R)-2-aminopropanoyl]amino]prop-2-enoate
CID 87946011
methyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]prop-2-enoate
CID 88760112
methyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]prop-2-enoate
CID 89644250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate?
The IUPAC name of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate (CID 10492395) is methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate?
The canonical SMILES for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate is C=C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate?
The InChIKey is UQZLWDRYBHPGMD-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-7(14-11(17)19-12(3,4)5)9(15)13-8(2)10(16)18-6/h7H,2H2,1,3-6H3,(H,13,15)(H,14,17)/t7-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate?
methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoate is sourced from PubChem (CID 10492395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).