methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C14H24N2O5 — CID 58348985

IUPACmethyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC/C=C/C(=O)NC(CCNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H24N2O5/c1-6-7-11(17)16-10(12(18)20-5)8-9-15-13(19)21-14(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,15,19)(H,16,17)/b7-6+
InChIKeyKAGFHAXZFDKZOI-VOTSOKGWSA-N
MW300.36 g/mol
LogP1.14
Rot. Bonds6

About methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 58348985) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID58348985
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Namemethyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC/C=C/C(=O)NC(CCNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H24N2O5/c1-6-7-11(17)16-10(12(18)20-5)8-9-15-13(19)21-14(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,15,19)(H,16,17)/b7-6+
InChIKeyKAGFHAXZFDKZOI-VOTSOKGWSA-N
XLogP1.14
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
CID 175537152
methyl 6-amino-2-(but-2-enoylamino)hexanoate
CID 175299025
methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 101344037
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
methyl (2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 59366631
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170538910

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 58348985) is methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C/C=C/C(=O)NC(CCNC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is KAGFHAXZFDKZOI-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-6-7-11(17)16-10(12(18)20-5)8-9-15-13(19)21-14(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,15,19)(H,16,17)/b7-6+.
What are the key properties of methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 300.36 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 58348985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).