(E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide

C12H21N3O3S — CID 146634485

IUPAC(E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide
SMILESC/C=C/C(=O)NCCSC[C@H](NC(C)=O)C(=O)NC
InChIInChI=1S/C12H21N3O3S/c1-4-5-11(17)14-6-7-19-8-10(12(18)13-3)15-9(2)16/h4-5,10H,6-8H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)/b5-4+/t10-/m0/s1
InChIKeyQMXCIVSBMIFWRU-YEZKRMTDSA-N
MW287.38 g/mol
LogP-0.34
Rot. Bonds8

About (E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide

(E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide (PubChem CID 146634485) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is (E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide
PubChem CID146634485
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name(E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide
SMILESC/C=C/C(=O)NCCSC[C@H](NC(C)=O)C(=O)NC
InChIInChI=1S/C12H21N3O3S/c1-4-5-11(17)14-6-7-19-8-10(12(18)13-3)15-9(2)16/h4-5,10H,6-8H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)/b5-4+/t10-/m0/s1
InChIKeyQMXCIVSBMIFWRU-YEZKRMTDSA-N
XLogP-0.34
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylpropanamide
CID 130374120
S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
CID 130369900
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]but-2-enamide
CID 103801044
(2R)-2-acetamido-N-methyl-3-nitrososulfanylpropanamide
CID 89275978
2-[[(2R)-2-acetamido-3-[2-(hexadecanoylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoic acid
CID 90284916
methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
CID 155380964
2-[(2R)-2-acetamido-3-[[(2S)-1-[3-(dimethylamino)propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylcarbamic acid
CID 118524271
N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
CID 146329372
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide
CID 12019103
acetamide;2-acetamido-3-[[2-acetamido-3-(ethylamino)-3-oxopropyl]disulfanyl]-N-ethylpropanamide;(2R)-2-acetamido-N-methyl-3-[[3-(methylamino)-3-oxopropyl]disulfanyl]propanamide
CID 170627597
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134578735

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide?
The IUPAC name of (E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide (CID 146634485) is (E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide?
The canonical SMILES for (E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide is C/C=C/C(=O)NCCSC[C@H](NC(C)=O)C(=O)NC.
What is the InChIKey of (E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide?
The InChIKey is QMXCIVSBMIFWRU-YEZKRMTDSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-4-5-11(17)14-6-7-19-8-10(12(18)13-3)15-9(2)16/h4-5,10H,6-8H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)/b5-4+/t10-/m0/s1.
What are the key properties of (E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide?
(E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide has a molecular weight of 287.38 g/mol, XLogP of -0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide is sourced from PubChem (CID 146634485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).