methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate

C8H13NO3S — CID 58349001

IUPACmethyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate
SMILESC/C=C/C(=O)NC(CS)C(=O)OC
InChIInChI=1S/C8H13NO3S/c1-3-4-7(10)9-6(5-13)8(11)12-2/h3-4,6,13H,5H2,1-2H3,(H,9,10)/b4-3+
InChIKeyPFEWARGMLMIGOT-ONEGZZNKSA-N
MW203.26 g/mol
LogP0.15
Rot. Bonds4

About methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate

methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate (PubChem CID 58349001) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate
PubChem CID58349001
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Namemethyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate
SMILESC/C=C/C(=O)NC(CS)C(=O)OC
InChIInChI=1S/C8H13NO3S/c1-3-4-7(10)9-6(5-13)8(11)12-2/h3-4,6,13H,5H2,1-2H3,(H,9,10)/b4-3+
InChIKeyPFEWARGMLMIGOT-ONEGZZNKSA-N
XLogP0.15
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(but-2-enoylamino)-3-sulfanylpropanoic acid
CID 175605206
methyl 6-amino-2-(but-2-enoylamino)hexanoate
CID 175299025
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate
CID 43407051
methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58348985
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate
CID 91978262
methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 107876530
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate
CID 150398579
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814
(E)-N-[1-[[(E)-but-2-enoyl]amino]ethyl]but-2-enamide
CID 134844931
(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 22838750

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate?
The IUPAC name of methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate (CID 58349001) is methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate is C/C=C/C(=O)NC(CS)C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate?
The InChIKey is PFEWARGMLMIGOT-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-3-4-7(10)9-6(5-13)8(11)12-2/h3-4,6,13H,5H2,1-2H3,(H,9,10)/b4-3+.
What are the key properties of methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate?
methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate has a molecular weight of 203.26 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-but-2-enoyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 58349001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).