N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide

C15H26N4O3 — CID 167202048

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide
SMILESC=CC(=O)N(C)C1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C15H26N4O3/c1-6-12(20)17(4)11-7-8-19(9-11)15(22)18(5)13(10(2)3)14(16)21/h6,10-11,13H,1,7-9H2,2-5H3,(H2,16,21)/t11?,13-/m0/s1
InChIKeyLWHADHYJKMAFQT-YUZLPWPTSA-N
MW310.40 g/mol
LogP0.27
Rot. Bonds5

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide (PubChem CID 167202048) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide
PubChem CID167202048
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide
SMILESC=CC(=O)N(C)C1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C15H26N4O3/c1-6-12(20)17(4)11-7-8-19(9-11)15(22)18(5)13(10(2)3)14(16)21/h6,10-11,13H,1,7-9H2,2-5H3,(H2,16,21)/t11?,13-/m0/s1
InChIKeyLWHADHYJKMAFQT-YUZLPWPTSA-N
XLogP0.27
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-prop-2-enylacetamide
CID 51925872
5-(1-Methylethyl)-3-(2-propenyl)-2,4-imidazolidinedione
CID 19078717
N-[2-methyl-1-(5-methyl-2,4-dioxoimidazolidin-1-yl)propan-2-yl]prop-2-enamide
CID 68109558
(3R,4R)-N-ethyl-3-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide
CID 118048959
(3R,4S)-3-amino-N-methyl-4-(prop-2-enoylamino)pyrrolidine-1-carboxamide
CID 135180757
(2S)-N,3-dimethyl-2-(2-oxo-3-prop-2-enoylimidazolidin-1-yl)butanamide
CID 154957843
(3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 156736997
(3S,4R)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 162762720
[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium
CID 165407592
(2S)-3-methyl-2-[methyl-[methyl-(1-prop-2-enoylazetidin-3-yl)carbamoyl]amino]butanamide
CID 166115500
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-2-prop-2-enoyl-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 166115726
(2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide
CID 166115836

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide (CID 167202048) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide is C=CC(=O)N(C)C1CCN(C(=O)N(C)[C@H](C(N)=O)C(C)C)C1.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide?
The InChIKey is LWHADHYJKMAFQT-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-6-12(20)17(4)11-7-8-19(9-11)15(22)18(5)13(10(2)3)14(16)21/h6,10-11,13H,1,7-9H2,2-5H3,(H2,16,21)/t11?,13-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 167202048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).