(2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide

C12H24N4O2 — CID 153354640

IUPAC(2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide
SMILESC/C=C(/C)NCCC[C@H](NC)C(=O)NCC(N)=O
InChIInChI=1S/C12H24N4O2/c1-4-9(2)15-7-5-6-10(14-3)12(18)16-8-11(13)17/h4,10,14-15H,5-8H2,1-3H3,(H2,13,17)(H,16,18)/b9-4-/t10-/m0/s1
InChIKeyPBTXUIYGPSVTDD-FWAPLPHYSA-N
MW256.35 g/mol
LogP-0.53
Rot. Bonds9

About (2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide

(2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide (PubChem CID 153354640) has the molecular formula C12H24N4O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide
PubChem CID153354640
Molecular FormulaC12H24N4O2
Molecular Weight256.35 g/mol
Exact Mass256.19
IUPAC Name(2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide
SMILESC/C=C(/C)NCCC[C@H](NC)C(=O)NCC(N)=O
InChIInChI=1S/C12H24N4O2/c1-4-9(2)15-7-5-6-10(14-3)12(18)16-8-11(13)17/h4,10,14-15H,5-8H2,1-3H3,(H2,13,17)(H,16,18)/b9-4-/t10-/m0/s1
InChIKeyPBTXUIYGPSVTDD-FWAPLPHYSA-N
XLogP-0.53
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-N-prop-2-enylpentanediamide
CID 165430627
(2S)-1-acetyl-N-[(Z)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide
CID 14888818
(2S)-1-acetyl-N-[(E)-1-(methylamino)-1-oxobut-2-en-2-yl]pyrrolidine-2-carboxamide
CID 102585849
2-amino-N-(1,5-diamino-1-oxohex-5-en-2-yl)pentanediamide
CID 58276799
N-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]prop-2-enyl]-4-methylpentanamide
CID 89364485
N-(2-aminoprop-2-enyl)pentanamide
CID 90253964
5-oxo-N-prop-1-en-2-ylpyrrolidine-2-carboxamide
CID 91296792
2-[[(E)-2-[2-(ethylamino)butanoylamino]but-2-enoyl]amino]butanamide
CID 117683380
N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(ethylamino)pentanamide
CID 117683487
2-[[(E)-2-[2-(methylamino)butanoylamino]but-2-enoyl]amino]butanamide
CID 117683526
(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-N-[(3S)-2,5-diaminopent-1-en-3-yl]pentanamide
CID 118011617
N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide
CID 118490369

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide (CID 153354640) is (2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide is C/C=C(/C)NCCC[C@H](NC)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide?
The InChIKey is PBTXUIYGPSVTDD-FWAPLPHYSA-N. The full InChI is InChI=1S/C12H24N4O2/c1-4-9(2)15-7-5-6-10(14-3)12(18)16-8-11(13)17/h4,10,14-15H,5-8H2,1-3H3,(H2,13,17)(H,16,18)/b9-4-/t10-/m0/s1.
What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide?
(2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide has a molecular weight of 256.35 g/mol, XLogP of -0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-2-oxoethyl)-5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanamide is sourced from PubChem (CID 153354640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).