2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide

C12H20N2O2 — CID 167017883

IUPAC2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide
SMILESC=C(C)C(=O)N[C@@H](C)[C@@H](C)NC(=O)C(=C)C
InChIInChI=1S/C12H20N2O2/c1-7(2)11(15)13-9(5)10(6)14-12(16)8(3)4/h9-10H,1,3H2,2,4-6H3,(H,13,15)(H,14,16)/t9-,10+
InChIKeyWTQCDUWNTDURBG-AOOOYVTPSA-N
MW224.30 g/mol
LogP1.15
Rot. Bonds5

About 2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide

2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide (PubChem CID 167017883) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide
PubChem CID167017883
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide
SMILESC=C(C)C(=O)N[C@@H](C)[C@@H](C)NC(=O)C(=C)C
InChIInChI=1S/C12H20N2O2/c1-7(2)11(15)13-9(5)10(6)14-12(16)8(3)4/h9-10H,1,3H2,2,4-6H3,(H,13,15)(H,14,16)/t9-,10+
InChIKeyWTQCDUWNTDURBG-AOOOYVTPSA-N
XLogP1.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(1S)-1-sulfanylethyl]prop-2-enamide
CID 134338956
sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate
CID 23708288
2-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]prop-2-enamide
CID 23064653
2-hydroxy-2-(2-methylprop-2-enoylamino)acetic acid
CID 18937473
N-(1,2-dihydroxyethyl)-2-methylprop-2-enamide
CID 88801162
hydroxy-[2-methyl-1-(2-methylprop-2-enoylamino)propyl]-oxophosphanium
CID 87336798
N-[hydroxy(methoxy)methyl]-2-methylprop-2-enamide
CID 54452734
bis(2-methylprop-2-enoylamino)methanesulfonate
CID 140789010
N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 159380399
ethyl 2-(2-methylprop-2-enoylamino)propanoate
CID 86135895
N-(1-chloropropyl)-2-methylprop-2-enamide
CID 23228242
hydron;N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 87755917

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide (CID 167017883) is 2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide is C=C(C)C(=O)N[C@@H](C)[C@@H](C)NC(=O)C(=C)C.
What is the InChIKey of 2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide?
The InChIKey is WTQCDUWNTDURBG-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-7(2)11(15)13-9(5)10(6)14-12(16)8(3)4/h9-10H,1,3H2,2,4-6H3,(H,13,15)(H,14,16)/t9-,10+.
What are the key properties of 2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide?
2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide has a molecular weight of 224.30 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide is sourced from PubChem (CID 167017883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).