2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate

C12H19NO4 — CID 88894718

IUPAC2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate
SMILESC=CC(=O)NC(CC(C)C)C(=O)OCC(C)=O
InChIInChI=1S/C12H19NO4/c1-5-11(15)13-10(6-8(2)3)12(16)17-7-9(4)14/h5,8,10H,1,6-7H2,2-4H3,(H,13,15)
InChIKeyGEBJYLADDUUZAP-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.84
Rot. Bonds7

About 2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate

2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate (PubChem CID 88894718) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate.

Molecular Properties

Compound Name2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate
PubChem CID88894718
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate
SMILESC=CC(=O)NC(CC(C)C)C(=O)OCC(C)=O
InChIInChI=1S/C12H19NO4/c1-5-11(15)13-10(6-8(2)3)12(16)17-7-9(4)14/h5,8,10H,1,6-7H2,2-4H3,(H,13,15)
InChIKeyGEBJYLADDUUZAP-UHFFFAOYSA-N
XLogP0.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 85256183
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]prop-2-enamide
CID 101481663
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
ethane;N-(2-oxopropoxy)prop-2-enamide
CID 144683227
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839
(2S)-4-methyl-2-[12-(prop-2-enoylamino)dodecoxycarbonylamino]pentanoic acid
CID 102293937
N-(1-aminopropan-2-yl)prop-2-enamide;hydrobromide
CID 175039134
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate?
The IUPAC name of 2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate (CID 88894718) is 2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate.
What is the SMILES notation for 2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate?
The canonical SMILES for 2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate is C=CC(=O)NC(CC(C)C)C(=O)OCC(C)=O.
What is the InChIKey of 2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate?
The InChIKey is GEBJYLADDUUZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-11(15)13-10(6-8(2)3)12(16)17-7-9(4)14/h5,8,10H,1,6-7H2,2-4H3,(H,13,15).
What are the key properties of 2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate?
2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate has a molecular weight of 241.29 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate is sourced from PubChem (CID 88894718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).